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RDKit 2D
32 33 0 0 0 0 0 0 0 0999 V2000
2.4510 -10.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -9.3481 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.2990 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -10.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -10.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -11.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
3 8 1 0
8 9 1 0
9 10 1 1
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
13 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
13 26 1 0
26 27 1 0
26 28 1 0
26 29 1 0
9 30 1 0
30 31 1 0
31 32 2 0
19 14 1 0
25 20 1 0
M END
> <DATASOURCE_REGID> (1)
UALIB-743
> <SMILES_RDKIT_2019.09.2> (1)
C=CC[C@@H](CCO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)O[Si](CC)(CC)CC
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/C28H44O2Si2/c1-8-18-25(30-31(9-2,10-3)11-4)23-24-29-32(28(5,6)7,26-19-14-12-15-20-26)27-21-16-13-17-22-27/h8,12-17,19-22,25H,1,9-11,18,23-24H2,2-7H3/t25-/m0/s1
> <SUBSTANCE_SYNONYM> (1)
(S)-7-Allyl-9,9-diethyl-2,2-dimethyl-3,3-diphenyl-4,8-dioxa-3,9-disilaundecane
> <SUBSTANCE_COMMENT> (1)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (1)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
33 34 0 0 0 0 0 0 0 0999 V2000
2.4510 -10.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -9.3481 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-1.2990 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -10.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -10.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -11.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9952 -7.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
3 8 1 0
8 9 1 0
9 10 1 1
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
13 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
13 26 1 0
26 27 1 0
26 28 1 0
26 29 1 0
9 30 1 0
30 31 1 0
31 32 1 0
31 33 2 0
19 14 1 0
25 20 1 0
M END
> <DATASOURCE_REGID> (2)
UALIB-744
> <SMILES_RDKIT_2019.09.2> (2)
CC[Si](CC)(CC)O[C@H](CCO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)CC(C)=O
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/C28H44O3Si2/c1-8-32(9-2,10-3)31-25(23-24(4)29)21-22-30-33(28(5,6)7,26-17-13-11-14-18-26)27-19-15-12-16-20-27/h11-20,25H,8-10,21-23H2,1-7H3/t25-/m1/s1
> <SUBSTANCE_SYNONYM> (2)
(R)-6-((tert-Butyldiphenylsilyl)oxy)-4-((triethylsilyl)oxy)hexan-2-one
> <SUBSTANCE_COMMENT> (2)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (2)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
26 27 0 0 0 0 0 0 0 0999 V2000
-3.6962 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -10.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 1
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
10 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
10 23 1 0
23 24 1 0
23 25 1 0
23 26 1 0
16 11 1 0
22 17 1 0
M END
> <DATASOURCE_REGID> (3)
UALIB-745
> <SMILES_RDKIT_2019.09.2> (3)
CC(=O)C[C@H](O)CCO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/C22H30O3Si/c1-18(23)17-19(24)15-16-25-26(22(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,24H,15-17H2,1-4H3/t19-/m1/s1
> <SUBSTANCE_SYNONYM> (3)
(R)-6-((tert-Butyldiphenylsilyl)oxy)-4-hydroxyhexan-2-one
> <SUBSTANCE_COMMENT> (3)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (3)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
26 27 0 0 0 0 0 0 0 0999 V2000
-3.6962 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -10.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 1
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
10 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
10 23 1 0
23 24 1 0
23 25 1 0
23 26 1 0
16 11 1 0
22 17 1 0
M END
> <DATASOURCE_REGID> (4)
UALIB-746
> <SMILES_RDKIT_2019.09.2> (4)
C[C@H](O)C[C@H](O)CCO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/C22H32O3Si/c1-18(23)17-19(24)15-16-25-26(22(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,18-19,23-24H,15-17H2,1-4H3/t18-,19+/m0/s1
> <SUBSTANCE_SYNONYM> (4)
(2S,4R)-6-((tert-Butyldiphenylsilyl)oxy)hexane-2,4-diol
> <SUBSTANCE_COMMENT> (4)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (4)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
32 33 0 0 0 0 0 0 0 0999 V2000
0.2010 -13.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -12.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -11.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -10.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -10.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -11.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 1
5 7 1 0
8 7 1 1
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
12 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
12 25 1 0
25 26 1 0
25 27 1 0
25 28 1 0
8 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
18 13 1 0
24 19 1 0
M END
> <DATASOURCE_REGID> (5)
UALIB-747
> <SMILES_RDKIT_2019.09.2> (5)
COCO[C@@H](C)C[C@@H](CCO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C26H40O5Si/c1-22(29-20-27-5)19-23(30-21-28-6)17-18-31-32(26(2,3)4,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,22-23H,17-21H2,1-6H3/t22-,23+/m0/s1
> <SUBSTANCE_SYNONYM> (5)
(5S,7R)-7-(Methoxymethoxy)-5,12,12-trimethyl-11,11-diphenyl-2,4,10-trioxa-11-silatridecane
> <SUBSTANCE_COMMENT> (5)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (5)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
15 14 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 1
5 7 1 0
8 7 1 6
8 9 1 0
9 10 1 0
10 11 1 0
8 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
M END
> <DATASOURCE_REGID> (6)
UALIB-748
> <SMILES_RDKIT_2019.09.2> (6)
COCO[C@@H](C)C[C@@H](CCO)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/C10H22O5/c1-9(14-7-12-2)6-10(4-5-11)15-8-13-3/h9-11H,4-8H2,1-3H3/t9-,10+/m0/s1
> <SUBSTANCE_SYNONYM> (6)
(3R,5S)-3,5-bis(Methoxymethoxy)hexan-1-ol
> <SUBSTANCE_COMMENT> (6)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (6)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
15 14 0 0 0 0 0 0 0 0999 V2000
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
4 3 1 6
4 5 1 0
5 6 1 0
6 7 1 6
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
4 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
M END
> <DATASOURCE_REGID> (7)
UALIB-749
> <SMILES_RDKIT_2019.09.2> (7)
COCO[C@@H](C)C[C@@H](CC=O)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/C10H20O5/c1-9(14-7-12-2)6-10(4-5-11)15-8-13-3/h5,9-10H,4,6-8H2,1-3H3/t9-,10+/m0/s1
> <SUBSTANCE_SYNONYM> (7)
(3S,5S)-3,5-bis(Methoxymethoxy)hexanal
> <SUBSTANCE_COMMENT> (7)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (7)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
18 17 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 1
5 7 1 0
8 7 1 6
8 9 1 0
9 10 1 0
10 11 1 6
10 12 1 0
12 13 1 0
13 14 2 0
8 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
M END
> <DATASOURCE_REGID> (8)
UALIB-750
> <SMILES_RDKIT_2019.09.2> (8)
C=CC[C@@H](O)C[C@H](C[C@H](C)OCOC)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/C13H26O5/c1-5-6-12(14)8-13(18-10-16-4)7-11(2)17-9-15-3/h5,11-14H,1,6-10H2,2-4H3/t11-,12+,13-/m0/s1
> <SUBSTANCE_SYNONYM> (8)
(4R,6R,8S)-6,8-bis(Methoxymethoxy)non-1-en-4-ol
> <SUBSTANCE_COMMENT> (8)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (8)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
22 21 0 0 0 0 0 0 0 0999 V2000
-11.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
5 7 1 0
8 7 1 6
8 9 1 0
9 10 1 0
10 11 1 6
10 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
8 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
M END
> <DATASOURCE_REGID> (9)
UALIB-751
> <SMILES_RDKIT_2019.09.2> (9)
COCO[C@@H](C)C[C@@H](C[C@H](O)C/C=C/C(=O)OC)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/C15H28O7/c1-12(21-10-18-2)8-14(22-11-19-3)9-13(16)6-5-7-15(17)20-4/h5,7,12-14,16H,6,8-11H2,1-4H3/b7-5+/t12-,13+,14-/m0/s1
> <SUBSTANCE_SYNONYM> (9)
(5R,7R,9S,E)-Methyl 5-hydroxy-7,9-bis(methoxymethoxy)dec-2-enoate
> <SUBSTANCE_COMMENT> (9)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (9)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
30 31 0 0 0 0 0 0 0 0999 V2000
6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
5 7 1 0
8 7 1 6
8 9 1 0
10 9 1 1
10 11 1 0
11 12 1 0
12 13 1 1
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
12 18 1 0
18 19 1 0
19 20 1 0
19 21 1 1
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
8 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
20 10 1 0
26 21 1 0
M END
> <DATASOURCE_REGID> (10)
UALIB-752
> <SMILES_RDKIT_2019.09.2> (10)
COCO[C@@H](C)C[C@@H](C[C@H]1C[C@@H](CC(=O)OC)O[C@@H](C2=CC=CC=C2)O1)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/C22H34O8/c1-16(27-14-24-2)10-18(28-15-25-3)11-19-12-20(13-21(23)26-4)30-22(29-19)17-8-6-5-7-9-17/h5-9,16,18-20,22H,10-15H2,1-4H3/t16-,18-,19-,20-,22-/m0/s1
> <SUBSTANCE_SYNONYM> (10)
Methyl 2-((2S,4S,6S)-6-((2S,4S)-2,4-bis(methoxymethoxy)pentyl)-2-phenyl-1,3-dioxan-4-yl)acetate
> <SUBSTANCE_COMMENT> (10)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (10)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
21 21 0 0 0 0 0 0 0 0999 V2000
6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
5 7 1 0
8 7 1 6
8 9 1 0
10 9 1 1
10 11 1 0
11 12 1 0
12 13 1 6
12 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
8 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
17 10 1 0
M END
> <DATASOURCE_REGID> (11)
UALIB-753
> <SMILES_RDKIT_2019.09.2> (11)
COCO[C@@H](C)C[C@@H](C[C@H]1C[C@H](O)CC(=O)O1)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/C14H26O7/c1-10(19-8-17-2)4-12(20-9-18-3)7-13-5-11(15)6-14(16)21-13/h10-13,15H,4-9H2,1-3H3/t10-,11-,12-,13+/m0/s1
> <SUBSTANCE_SYNONYM> (11)
(4S,6R)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-hydroxytetrahydro-2H-pyran-2-one
> <SUBSTANCE_COMMENT> (11)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (11)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
28 28 0 0 0 0 0 0 0 0999 V2000
6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-3.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
5 7 1 0
8 7 1 6
8 9 1 0
10 9 1 1
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
12 17 1 6
17 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
21 22 1 0
21 23 1 0
21 24 1 0
8 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
16 10 1 0
M END
> <DATASOURCE_REGID> (12)
UALIB-754
> <SMILES_RDKIT_2019.09.2> (12)
COCO[C@@H](C)C[C@@H](C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (12)
InChI=1S/C20H40O7Si/c1-15(24-13-22-5)9-16(25-14-23-6)10-17-11-18(12-19(21)26-17)27-28(7,8)20(2,3)4/h15-18H,9-14H2,1-8H3/t15-,16-,17-,18-/m0/s1
> <SUBSTANCE_SYNONYM> (12)
(4S,6S)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-((tert-butyldimethylsilyl)oxy)tetrahydro-2H-pyran-2-one
> <SUBSTANCE_COMMENT> (12)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (12)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
31 31 0 0 0 0 0 0 0 0999 V2000
6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-3.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
5 7 1 0
8 7 1 6
8 9 1 0
10 9 1 1
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 2 0
14 19 1 0
12 20 1 6
20 21 1 0
21 22 1 0
21 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
8 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
19 10 1 0
M END
> <DATASOURCE_REGID> (13)
UALIB-755
> <SMILES_RDKIT_2019.09.2> (13)
COCO[C@@H](C)C[C@@H](C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CC(OC(C)=O)O1)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (13)
InChI=1S/C22H44O8Si/c1-16(26-14-24-6)10-18(27-15-25-7)11-19-12-20(13-21(29-19)28-17(2)23)30-31(8,9)22(3,4)5/h16,18-21H,10-15H2,1-9H3/t16-,18-,19-,20-,21?/m0/s1
> <SUBSTANCE_SYNONYM> (13)
(4S,6S)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-((tert-butyldimethylsilyl)oxy)tetrahydro-2H-pyran-2-yl acetate
> <SUBSTANCE_COMMENT> (13)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (13)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
30 30 0 0 0 0 0 0 0 0999 V2000
6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-3.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
5 7 1 0
8 7 1 6
8 9 1 0
10 9 1 1
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 6
15 16 1 0
16 17 2 0
14 18 1 0
12 19 1 6
19 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
23 25 1 0
23 26 1 0
8 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
18 10 1 0
M END
> <DATASOURCE_REGID> (14)
UALIB-756
> <SMILES_RDKIT_2019.09.2> (14)
C=CC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](C[C@H](C[C@H](C)OCOC)OCOC)O1
> <INCHI_1.05_RDKIT_2019.09.2> (14)
InChI=1S/C23H46O6Si/c1-10-11-19-13-22(29-30(8,9)23(3,4)5)15-21(28-19)14-20(27-17-25-7)12-18(2)26-16-24-6/h10,18-22H,1,11-17H2,2-9H3/t18-,19-,20-,21-,22+/m0/s1
> <SUBSTANCE_SYNONYM> (14)
(((2S,4R,6S)-2-Allyl-6-((2S,4S)-2,4-bis(methoxymethoxy)pentyl)tetrahydro-2H-pyran-4-yl)oxy)(tert-butyl)dimethylsilane
> <SUBSTANCE_COMMENT> (14)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (14)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
30 30 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-3.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
4 3 1 1
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 6
10 9 1 6
10 11 1 0
11 12 1 0
12 13 1 6
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
10 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
8 22 1 0
6 23 1 1
23 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
27 28 1 0
27 29 1 0
27 30 1 0
22 4 1 0
M END
> <DATASOURCE_REGID> (15)
UALIB-757
> <SMILES_RDKIT_2019.09.2> (15)
COCO[C@@H](C)C[C@@H](C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](CC=O)O1)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (15)
InChI=1S/C22H44O7Si/c1-17(26-15-24-5)11-19(27-16-25-6)13-20-14-21(12-18(28-20)9-10-23)29-30(7,8)22(2,3)4/h10,17-21H,9,11-16H2,1-8H3/t17-,18-,19-,20-,21+/m0/s1
> <SUBSTANCE_SYNONYM> (15)
2-((2R,4S,6S)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-((tert-butyldimethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)acetaldehyde
> <SUBSTANCE_COMMENT> (15)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (15)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
31 31 0 0 0 0 0 0 0 0999 V2000
6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-3.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
5 7 1 0
8 7 1 6
8 9 1 0
10 9 1 1
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 6
15 16 1 0
16 17 1 0
16 18 2 0
14 19 1 0
12 20 1 6
20 21 1 0
21 22 1 0
21 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
8 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
19 10 1 0
M END
> <DATASOURCE_REGID> (16)
UALIB-758
> <SMILES_RDKIT_2019.09.2> (16)
COCO[C@@H](C)C[C@@H](C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](CC(=O)O)O1)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (16)
InChI=1S/C22H44O8Si/c1-16(27-14-25-5)9-17(28-15-26-6)10-18-11-20(12-19(29-18)13-21(23)24)30-31(7,8)22(2,3)4/h16-20H,9-15H2,1-8H3,(H,23,24)/t16-,17-,18-,19+,20-/m0/s1
> <SUBSTANCE_SYNONYM> (16)
2-((2R,4S,6S)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-((tert-butyldimethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)acetic acid
> <SUBSTANCE_COMMENT> (16)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (16)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
24 24 0 0 0 0 0 0 0 0999 V2000
6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
5 7 1 0
8 7 1 6
8 9 1 0
10 9 1 1
10 11 1 0
11 12 1 0
12 13 1 6
12 14 1 0
14 15 1 0
15 16 1 6
16 17 1 0
17 18 1 0
17 19 2 0
15 20 1 0
8 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
20 10 1 0
M END
> <DATASOURCE_REGID> (17)
UALIB-759
> <SMILES_RDKIT_2019.09.2> (17)
COCO[C@@H](C)C[C@@H](C[C@H]1C[C@H](O)C[C@H](CC(=O)O)O1)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (17)
InChI=1S/C16H30O8/c1-11(22-9-20-2)4-13(23-10-21-3)7-14-5-12(17)6-15(24-14)8-16(18)19/h11-15,17H,4-10H2,1-3H3,(H,18,19)/t11-,12-,13-,14+,15+/m0/s1
> <SUBSTANCE_SYNONYM> (17)
2-((2R,4S,6R)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-hydroxytetrahydro-2H-pyran-2-yl)acetic acid
> <SUBSTANCE_COMMENT> (17)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (17)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
5 7 1 0
8 7 1 6
8 9 1 0
10 9 1 1
10 11 1 0
12 11 1 6
12 13 1 0
13 14 1 0
14 15 1 6
15 16 1 0
16 17 2 0
16 18 1 0
14 19 1 0
8 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
19 10 1 0
18 12 1 0
M END
> <DATASOURCE_REGID> (18)
UALIB-760
> <SMILES_RDKIT_2019.09.2> (18)
COCO[C@@H](C)C[C@@H](C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1)OCOC
> <INCHI_1.05_RDKIT_2019.09.2> (18)
InChI=1S/C16H28O7/c1-11(20-9-18-2)4-12(21-10-19-3)5-13-6-14-7-15(22-13)8-16(17)23-14/h11-15H,4-10H2,1-3H3/t11-,12-,13-,14-,15+/m0/s1
> <SUBSTANCE_SYNONYM> (18)
(1S,5R,7S)-7-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
> <SUBSTANCE_COMMENT> (18)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (18)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
18 20 0 0 0 0 0 0 0 0999 V2000
-3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 1
6 5 1 6
6 7 1 0
8 7 1 1
8 9 1 0
9 10 1 0
10 11 1 1
11 12 1 0
12 13 2 0
12 14 1 0
10 15 1 0
4 16 1 0
16 17 1 0
17 18 1 0
18 2 1 0
15 6 1 0
14 8 1 0
M END
> <DATASOURCE_REGID> (19)
UALIB-761
> <SMILES_RDKIT_2019.09.2> (19)
C[C@H]1C[C@@H](C[C@H]2C[C@H]3C[C@H](CC(=O)O3)O2)OCO1
> <INCHI_1.05_RDKIT_2019.09.2> (19)
InChI=1S/C13H20O5/c1-8-2-9(16-7-15-8)3-10-4-11-5-12(17-10)6-13(14)18-11/h8-12H,2-7H2,1H3/t8-,9-,10-,11-,12+/m0/s1
> <SUBSTANCE_SYNONYM> (19)
(1S,5R,7S)-7-(((4S,6S)-6-Methyl-1,3-dioxan-4-yl)methyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
> <SUBSTANCE_COMMENT> (19)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (19)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
29 30 0 0 0 0 0 0 0 0999 V2000
-4.9952 -13.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9952 -12.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -11.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -12.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 6
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
13 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
13 26 1 0
26 27 1 0
26 28 1 0
26 29 1 0
19 14 1 0
25 20 1 0
M END
> <DATASOURCE_REGID> (20)
UALIB-762
> <SMILES_RDKIT_2019.09.2> (20)
COC(=O)/C=C/C[C@@H](O)CCO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (20)
InChI=1S/C24H32O4Si/c1-24(2,3)29(21-13-7-5-8-14-21,22-15-9-6-10-16-22)28-19-18-20(25)12-11-17-23(26)27-4/h5-11,13-17,20,25H,12,18-19H2,1-4H3/b17-11+/t20-/m1/s1
> <SUBSTANCE_SYNONYM> (20)
(R,E)-methyl 7-((tert-butyldiphenylsilyl)oxy)-5-hydroxyhept-2-enoate
> <SUBSTANCE_COMMENT> (20)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (20)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
37 40 0 0 0 0 0 0 0 0999 V2000
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-5.2500 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 -0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5490 -0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5490 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -6.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
6 5 1 6
6 7 1 0
7 8 1 0
8 9 1 6
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
12 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
12 25 1 0
25 26 1 0
25 27 1 0
25 28 1 0
8 29 1 0
29 30 1 0
30 31 1 0
30 32 1 6
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
31 6 1 0
37 32 1 0
18 13 1 0
24 19 1 0
M END
> <DATASOURCE_REGID> (21)
UALIB-763
> <SMILES_RDKIT_2019.09.2> (21)
COC(=O)C[C@@H]1C[C@H](CCO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)O[C@H](C2=CC=CC=C2)O1
> <INCHI_1.05_RDKIT_2019.09.2> (21)
InChI=1S/C31H38O5Si/c1-31(2,3)37(27-16-10-6-11-17-27,28-18-12-7-13-19-28)34-21-20-25-22-26(23-29(32)33-4)36-30(35-25)24-14-8-5-9-15-24/h5-19,25-26,30H,20-23H2,1-4H3/t25-,26-,30-/m0/s1
> <SUBSTANCE_SYNONYM> (21)
Methyl-2-((2S,4S,6S)-6-(2-((tert-butyldiphenylsilyl)oxy)ethyl)-2-phenyl-1,3-dioxan-4-yl)acetate
> <SUBSTANCE_COMMENT> (21)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (21)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
28 30 0 0 0 0 0 0 0 0999 V2000
1.2990 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 -7.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -4.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1471 -4.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1471 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
9 8 1 6
9 10 1 0
10 11 1 0
11 12 1 1
11 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
5 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
5 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
16 9 1 0
22 17 1 0
28 23 1 0
M END
> <DATASOURCE_REGID> (22)
UALIB-764
> <SMILES_RDKIT_2019.09.2> (22)
CC(C)(C)[Si](OCC[C@H]1C[C@H](O)CC(=O)O1)(C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (22)
InChI=1S/C23H30O4Si/c1-23(2,3)28(20-10-6-4-7-11-20,21-12-8-5-9-13-21)26-15-14-19-16-18(24)17-22(25)27-19/h4-13,18-19,24H,14-17H2,1-3H3/t18-,19-/m0/s1
> <SUBSTANCE_SYNONYM> (22)
(4S,6S)-6-(2-((tert-Butyldiphenylsilyl)oxy)ethyl)-4-hydroxytetrahydro-2H-pyran-2-one
> <SUBSTANCE_COMMENT> (22)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (22)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
35 37 0 0 0 0 0 0 0 0999 V2000
3.2010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-5.2500 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 -0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5490 -0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5490 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -6.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
9 8 1 1
9 10 1 0
10 11 1 0
11 12 1 6
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
15 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
15 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
11 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 9 1 0
21 16 1 0
27 22 1 0
M END
> <DATASOURCE_REGID> (23)
UALIB-765
> <SMILES_RDKIT_2019.09.2> (23)
CC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)O[C@@H](CCO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)C1
> <INCHI_1.05_RDKIT_2019.09.2> (23)
InChI=1S/C29H44O4Si2/c1-28(2,3)34(7,8)33-24-21-23(32-27(30)22-24)19-20-31-35(29(4,5)6,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,23-24H,19-22H2,1-8H3/t23-,24-/m0/s1
> <SUBSTANCE_SYNONYM> (23)
(4S,6S)-4-((tert-Butyldimethylsilyl)oxy)-6-(2-((tert-butyldiphenylsilyl)oxy)ethyl)tetrahydro-2H-pyran-2-one
> <SUBSTANCE_COMMENT> (23)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (23)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
38 40 0 0 0 0 0 0 0 0999 V2000
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.5490 5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 4.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1471 4.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1471 5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3481 7.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-3.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 6
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
13 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
13 26 1 0
26 27 1 0
26 28 1 0
26 29 1 0
9 30 1 0
7 31 1 1
31 32 1 0
32 33 1 0
32 34 1 0
32 35 1 0
35 36 1 0
35 37 1 0
35 38 1 0
30 5 1 0
19 14 1 0
25 20 1 0
M END
> <DATASOURCE_REGID> (24)
UALIB-766
> <SMILES_RDKIT_2019.09.2> (24)
CC(=O)OC1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CCO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)O1
> <INCHI_1.05_RDKIT_2019.09.2> (24)
InChI=1S/C31H48O5Si2/c1-24(32)34-29-23-26(36-37(8,9)30(2,3)4)22-25(35-29)20-21-33-38(31(5,6)7,27-16-12-10-13-17-27)28-18-14-11-15-19-28/h10-19,25-26,29H,20-23H2,1-9H3/t25-,26-,29?/m0/s1
> <SUBSTANCE_SYNONYM> (24)
(4S,6S)-4-((tert-Butyldimethylsilyl)oxy)-6-(2-((tert-butyldiphenylsilyl)oxy)ethyl)tetrahydro-2H-pyran-2-yl acetate
> <SUBSTANCE_COMMENT> (24)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (24)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
37 39 0 0 0 0 0 0 0 0999 V2000
3.2010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-5.2500 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 -0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5490 -0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5490 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -6.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
9 8 1 1
9 10 1 0
10 11 1 0
11 12 1 6
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
15 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
15 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
11 32 1 0
32 33 1 0
33 34 1 1
34 35 1 0
35 36 2 0
33 37 1 0
37 9 1 0
21 16 1 0
27 22 1 0
M END
> <DATASOURCE_REGID> (25)
UALIB-767
> <SMILES_RDKIT_2019.09.2> (25)
C=CC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CCO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)O1
> <INCHI_1.05_RDKIT_2019.09.2> (25)
InChI=1S/C32H50O3Si2/c1-10-17-26-24-28(35-36(8,9)31(2,3)4)25-27(34-26)22-23-33-37(32(5,6)7,29-18-13-11-14-19-29)30-20-15-12-16-21-30/h10-16,18-21,26-28H,1,17,22-25H2,2-9H3/t26-,27-,28+/m0/s1
> <SUBSTANCE_SYNONYM> (25)
(2-((2S,4R,6S)-6-Allyl-4-((tert-butyldimethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)ethoxy)(tert-butyl)diphenylsilane
> <SUBSTANCE_COMMENT> (25)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (25)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
37 39 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.5490 5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 4.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1471 4.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1471 5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3481 7.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-3.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
4 3 1 1
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 6
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
12 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
12 25 1 0
25 26 1 0
25 27 1 0
25 28 1 0
8 29 1 0
6 30 1 1
30 31 1 0
31 32 1 0
31 33 1 0
31 34 1 0
34 35 1 0
34 36 1 0
34 37 1 0
29 4 1 0
18 13 1 0
24 19 1 0
M END
> <DATASOURCE_REGID> (26)
UALIB-768
> <SMILES_RDKIT_2019.09.2> (26)
CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](CCO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)O[C@@H](CC=O)C1
> <INCHI_1.05_RDKIT_2019.09.2> (26)
InChI=1S/C31H48O4Si2/c1-30(2,3)36(7,8)35-27-23-25(19-21-32)34-26(24-27)20-22-33-37(31(4,5)6,28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-18,21,25-27H,19-20,22-24H2,1-8H3/t25-,26-,27+/m0/s1
> <SUBSTANCE_SYNONYM> (26)
2-((2R,4S,6S)-4-((tert-Butyldimethylsilyl)oxy-6-(2-((tert-butyldiphenylsilyl)oxy)ethyl)tetrahydro-2H-pyran-2-yl)acetaldehyde
> <SUBSTANCE_COMMENT> (26)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (26)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
38 40 0 0 0 0 0 0 0 0999 V2000
3.2010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-5.2500 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 -0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5490 -0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5490 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -6.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
9 8 1 1
9 10 1 0
10 11 1 0
11 12 1 6
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
15 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
15 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
11 32 1 0
32 33 1 0
33 34 1 1
34 35 1 0
35 36 1 0
35 37 2 0
33 38 1 0
38 9 1 0
21 16 1 0
27 22 1 0
M END
> <DATASOURCE_REGID> (27)
UALIB-769
> <SMILES_RDKIT_2019.09.2> (27)
CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](CCO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)O[C@@H](CC(=O)O)C1
> <INCHI_1.05_RDKIT_2019.09.2> (27)
InChI=1S/C31H48O5Si2/c1-30(2,3)37(7,8)36-26-21-24(35-25(22-26)23-29(32)33)19-20-34-38(31(4,5)6,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,24-26H,19-23H2,1-8H3,(H,32,33)/t24-,25+,26-/m0/s1
> <SUBSTANCE_SYNONYM> (27)
2-((2R,4S,6S)-4-((tert-Butyldimethylsilyl)oxy-6-(2-((tert-butyldiphenylsilyl)oxy)ethyl)tetrahydro-2H-pyran-2-yl)acetic acid
> <SUBSTANCE_COMMENT> (27)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (27)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
31 33 0 0 0 0 0 0 0 0999 V2000
1.2990 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 -7.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -4.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1471 -4.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1471 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
9 8 1 6
9 10 1 0
10 11 1 0
11 12 1 1
11 13 1 0
13 14 1 0
14 15 1 1
15 16 1 0
16 17 1 0
16 18 2 0
14 19 1 0
5 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
5 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
19 9 1 0
25 20 1 0
31 26 1 0
M END
> <DATASOURCE_REGID> (28)
UALIB-770
> <SMILES_RDKIT_2019.09.2> (28)
CC(C)(C)[Si](OCC[C@H]1C[C@H](O)C[C@H](CC(=O)O)O1)(C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (28)
InChI=1S/C25H34O5Si/c1-25(2,3)31(22-10-6-4-7-11-22,23-12-8-5-9-13-23)29-15-14-20-16-19(26)17-21(30-20)18-24(27)28/h4-13,19-21,26H,14-18H2,1-3H3,(H,27,28)/t19-,20-,21+/m0/s1
> <SUBSTANCE_SYNONYM> (28)
2-((2R,4S,6S)-6-(2-((tert-Butyldiphenylsilyl)oxy)ethyl)-4-hydroxytetrahydro-2H-pyran-2-yl)acetic acid
> <SUBSTANCE_COMMENT> (28)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (28)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
1.2990 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 -7.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -4.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1471 -4.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1471 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
9 8 1 6
9 10 1 0
11 10 1 1
11 12 1 0
12 13 1 0
13 14 1 1
14 15 1 0
15 16 2 0
15 17 1 0
13 18 1 0
5 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
5 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
18 9 1 0
24 19 1 0
30 25 1 0
17 11 1 0
M END
> <DATASOURCE_REGID> (29)
UALIB-771
> <SMILES_RDKIT_2019.09.2> (29)
CC(C)(C)[Si](OCC[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1)(C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (29)
InChI=1S/C25H32O4Si/c1-25(2,3)30(22-10-6-4-7-11-22,23-12-8-5-9-13-23)27-15-14-19-16-20-17-21(28-19)18-24(26)29-20/h4-13,19-21H,14-18H2,1-3H3/t19-,20-,21+/m0/s1
> <SUBSTANCE_SYNONYM> (29)
(1S,5R,7S)-7-(2-((tert-Butyldiphenylsilyl)oxy)ethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
> <SUBSTANCE_COMMENT> (29)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (29)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 1
4 5 1 0
6 5 1 6
6 7 1 0
7 8 1 0
8 9 1 6
9 10 1 0
10 11 2 0
10 12 1 0
8 13 1 0
13 4 1 0
12 6 1 0
M END
> <DATASOURCE_REGID> (30)
UALIB-772
> <SMILES_RDKIT_2019.09.2> (30)
O=C1C[C@H]2C[C@H](C[C@H](CCO)O2)O1
> <INCHI_1.05_RDKIT_2019.09.2> (30)
InChI=1S/C9H14O4/c10-2-1-6-3-7-4-8(12-6)5-9(11)13-7/h6-8,10H,1-5H2/t6-,7-,8+/m0/s1
> <SUBSTANCE_SYNONYM> (30)
(1S,5R,7S)-7-(2-Hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
> <SUBSTANCE_COMMENT> (30)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (30)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
4 3 1 1
4 5 1 0
6 5 1 6
6 7 1 0
7 8 1 0
8 9 1 6
9 10 1 0
10 11 2 0
10 12 1 0
8 13 1 0
13 4 1 0
12 6 1 0
M END
> <DATASOURCE_REGID> (31)
UALIB-773
> <SMILES_RDKIT_2019.09.2> (31)
O=CC[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1
> <INCHI_1.05_RDKIT_2019.09.2> (31)
InChI=1S/C9H12O4/c10-2-1-6-3-7-4-8(12-6)5-9(11)13-7/h2,6-8H,1,3-5H2/t6-,7-,8+/m0/s1
> <SUBSTANCE_SYNONYM> (31)
2-((1R,3R,5S)-7-Oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl)acetaldehyde
> <SUBSTANCE_COMMENT> (31)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (31)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
3 4 1 0
4 5 2 0
2 6 1 0
7 6 1 1
7 8 1 0
9 8 1 6
9 10 1 0
10 11 1 0
11 12 1 6
12 13 1 0
13 14 2 0
13 15 1 0
11 16 1 0
16 7 1 0
15 9 1 0
M END
> <DATASOURCE_REGID> (32)
UALIB-774
> <SMILES_RDKIT_2019.09.2> (32)
C=CC[C@H](O)C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1
> <INCHI_1.05_RDKIT_2019.09.2> (32)
InChI=1S/C12H18O4/c1-2-3-8(13)4-9-5-10-6-11(15-9)7-12(14)16-10/h2,8-11,13H,1,3-7H2/t8-,9-,10-,11+/m0/s1
> <SUBSTANCE_SYNONYM> (32)
(1S,5R,7S)-7-((S)-2-Hydroxypent-4-en-1-yl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
> <SUBSTANCE_COMMENT> (32)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (32)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
2.4510 -6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
3 8 1 0
8 9 1 0
9 10 1 6
10 11 1 0
11 12 2 0
9 13 1 0
14 13 1 1
14 15 1 0
16 15 1 6
16 17 1 0
17 18 1 0
18 19 1 6
19 20 1 0
20 21 2 0
20 22 1 0
18 23 1 0
23 14 1 0
22 16 1 0
M END
> <DATASOURCE_REGID> (33)
UALIB-775
> <SMILES_RDKIT_2019.09.2> (33)
C=CC[C@@H](C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1)O[Si](CC)(CC)CC
> <INCHI_1.05_RDKIT_2019.09.2> (33)
InChI=1S/C18H32O4Si/c1-5-9-14(22-23(6-2,7-3)8-4)10-15-11-16-12-17(20-15)13-18(19)21-16/h5,14-17H,1,6-13H2,2-4H3/t14-,15-,16-,17+/m0/s1
> <SUBSTANCE_SYNONYM> (33)
(1S,5R,7S)-7-((S)-2-((Triethylsilyl)oxy)pent-4-en-1yl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
> <SUBSTANCE_COMMENT> (33)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (33)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
24 25 0 0 0 0 0 0 0 0999 V2000
2.4510 -6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
3 8 1 0
8 9 1 0
9 10 1 6
11 10 1 1
11 12 1 0
13 12 1 6
13 14 1 0
14 15 1 0
15 16 1 6
16 17 1 0
17 18 2 0
17 19 1 0
15 20 1 0
9 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
20 11 1 0
19 13 1 0
M END
> <DATASOURCE_REGID> (34)
UALIB-776
> <SMILES_RDKIT_2019.09.2> (34)
CC[Si](CC)(CC)O[C@@H](CC(C)=O)C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1
> <INCHI_1.05_RDKIT_2019.09.2> (34)
InChI=1S/C18H32O5Si/c1-5-24(6-2,7-3)23-17(8-13(4)19)11-14-9-15-10-16(21-14)12-18(20)22-15/h14-17H,5-12H2,1-4H3/t14-,15+,16-,17+/m1/s1
> <SUBSTANCE_SYNONYM> (34)
(1S,5R,7S)-7-((R)-4-Oxo-2-((triethylsilyl)oxy)pentyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
> <SUBSTANCE_COMMENT> (34)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (34)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 6
5 7 1 0
8 7 1 1
8 9 1 0
10 9 1 6
10 11 1 0
11 12 1 0
12 13 1 6
13 14 1 0
14 15 2 0
14 16 1 0
12 17 1 0
17 8 1 0
16 10 1 0
M END
> <DATASOURCE_REGID> (35)
UALIB-777
> <SMILES_RDKIT_2019.09.2> (35)
CC(=O)C[C@H](O)C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1
> <INCHI_1.05_RDKIT_2019.09.2> (35)
InChI=1S/C12H18O5/c1-7(13)2-8(14)3-9-4-10-5-11(16-9)6-12(15)17-10/h8-11,14H,2-6H2,1H3/t8-,9-,10-,11+/m0/s1
> <SUBSTANCE_SYNONYM> (35)
(1S,5R,7S)-7-((R)-2-Hydroxy-4-oxopentyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
> <SUBSTANCE_COMMENT> (35)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (35)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 6
5 7 1 0
8 7 1 1
8 9 1 0
10 9 1 6
10 11 1 0
11 12 1 0
12 13 1 6
13 14 1 0
14 15 2 0
14 16 1 0
12 17 1 0
17 8 1 0
16 10 1 0
M END
> <DATASOURCE_REGID> (36)
UALIB-778
> <SMILES_RDKIT_2019.09.2> (36)
C[C@H](O)C[C@H](O)C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1
> <INCHI_1.05_RDKIT_2019.09.2> (36)
InChI=1S/C12H20O5/c1-7(13)2-8(14)3-9-4-10-5-11(16-9)6-12(15)17-10/h7-11,13-14H,2-6H2,1H3/t7-,8-,9-,10-,11+/m0/s1
> <SUBSTANCE_SYNONYM> (36)
(-)-Cryptocaryolone
> <SUBSTANCE_COMMENT> (36)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (36)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
4 3 1 6
4 5 1 0
6 5 1 1
6 7 1 0
8 7 1 6
8 9 1 0
9 10 1 0
10 11 1 6
11 12 1 0
12 13 2 0
12 14 1 0
10 15 1 0
4 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
2 20 1 0
20 21 1 0
21 22 1 0
21 23 2 0
15 6 1 0
14 8 1 0
M END
> <DATASOURCE_REGID> (37)
UALIB-779
> <SMILES_RDKIT_2019.09.2> (37)
CC(=O)O[C@@H](C)C[C@@H](C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1)OC(C)=O
> <INCHI_1.05_RDKIT_2019.09.2> (37)
InChI=1S/C16H24O7/c1-9(20-10(2)17)4-12(21-11(3)18)5-13-6-14-7-15(22-13)8-16(19)23-14/h9,12-15H,4-8H2,1-3H3/t9-,12-,13-,14-,15+/m0/s1
> <SUBSTANCE_SYNONYM> (37)
(-)-Crytpocaryolone diacetate
> <SUBSTANCE_COMMENT> (37)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (37)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
4 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 2 0
8 16 1 0
16 17 2 0
17 3 1 0
M END
> <DATASOURCE_REGID> (38)
UALIB-780
> <SMILES_RDKIT_2019.09.2> (38)
COC1=C(OC)C=C(/C=C/CCC(=O)O)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (38)
InChI=1S/C13H16O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3,5,7-9H,4,6H2,1-2H3,(H,14,15)/b5-3+
> <SUBSTANCE_SYNONYM> (38)
(E)-5-(3,4-Dimethoxyphenyl)pent-4-enoic acid
> <SUBSTANCE_COMMENT> (38)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (38)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2418 1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 2.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2546 3.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0978 5.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 2.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
4 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
8 11 1 0
11 12 1 6
11 13 1 0
13 14 1 1
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
10 3 1 0
18 13 1 0
M END
> <DATASOURCE_REGID> (39)
UALIB-781
> <SMILES_RDKIT_2019.09.2> (39)
COC1=C(OC)C=C([C@H](O)[C@H]2CCC(=O)O2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (39)
InChI=1S/C13H16O5/c1-16-9-4-3-8(7-11(9)17-2)13(15)10-5-6-12(14)18-10/h3-4,7,10,13,15H,5-6H2,1-2H3/t10-,13+/m1/s1
> <SUBSTANCE_SYNONYM> (39)
(3,4-Dimethoxyphenyl)(hydroxy)methyl)dihydrofuran-2(3H)-one
> <SUBSTANCE_COMMENT> (39)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (39)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
35 38 0 0 0 0 0 0 0 0999 V2000
-5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-5.2500 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -5.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5490 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5490 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4429 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6183 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8083 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0218 1.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6183 1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
4 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
8 11 1 0
11 12 1 1
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
13 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
13 26 1 0
26 27 1 0
26 28 1 0
26 29 1 0
11 30 1 0
30 31 1 6
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
10 3 1 0
19 14 1 0
25 20 1 0
35 30 1 0
M END
> <DATASOURCE_REGID> (40)
UALIB-782
> <SMILES_RDKIT_2019.09.2> (40)
COC1=C(OC)C=C([C@H](O[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)[C@H]2CCC(=O)O2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (40)
InChI=1S/C29H34O5Si/c1-29(2,3)35(22-12-8-6-9-13-22,23-14-10-7-11-15-23)34-28(25-18-19-27(30)33-25)21-16-17-24(31-4)26(20-21)32-5/h6-17,20,25,28H,18-19H2,1-5H3/t25-,28+/m1/s1
> <SUBSTANCE_SYNONYM> (40)
((tert-Butyldiphenylsilyl)oxy)(3,4-dimethoxyphenyl)methyl)dihydrofuran-2(3H)-one
> <SUBSTANCE_COMMENT> (40)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (40)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
17 19 0 0 0 0 0 0 0 0999 V2000
-7.5140 0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3005 -0.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9302 0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7734 1.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9869 2.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8301 4.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 2.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 1.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8192 2.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 3.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 -0.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 -0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
4 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 1
12 13 1 0
14 13 1 1
14 15 1 0
14 16 1 0
16 17 2 0
17 3 1 0
16 8 1 0
15 11 1 0
M END
> <DATASOURCE_REGID> (41)
UALIB-783
> <SMILES_RDKIT_2019.09.2> (41)
COC1=C(OC)C=C2C(=C1)C(=O)[C@H]1CC[C@@H]2O1
> <INCHI_1.05_RDKIT_2019.09.2> (41)
InChI=1S/C13H14O4/c1-15-11-5-7-8(6-12(11)16-2)13(14)10-4-3-9(7)17-10/h5-6,9-10H,3-4H2,1-2H3/t9-,10+/m0/s1
> <SUBSTANCE_SYNONYM> (41)
2,3-Dimethoxy-7,8-dihydro-5H-5,8-epoxybenzo[7]annulen-9(6H)-one
> <SUBSTANCE_COMMENT> (41)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (41)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
-3.4163 8.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0739 7.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2351 5.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7387 6.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 7.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 7.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8999 4.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5575 3.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0538 3.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8926 4.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 2.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 3.2756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 0.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 -0.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8297 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2000 -0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4135 0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6729 1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8864 2.7767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2567 2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3025 2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
4 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
8 11 1 0
11 12 1 1
11 13 1 0
13 14 1 1
14 15 1 0
16 15 1 1
16 17 1 0
16 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
20 23 2 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 2 0
10 3 1 0
27 11 1 0
17 13 1 0
27 18 1 0
M END
> <DATASOURCE_REGID> (42)
UALIB-784
> <SMILES_RDKIT_2019.09.2> (42)
COC1=C(OC)C=C([C@@]2(O)C3=CC(OC)=C(OC)C=C3[C@@H]3CC[C@H]2O3)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (42)
InChI=1S/C21H24O6/c1-23-16-6-5-12(9-17(16)24-2)21(22)14-11-19(26-4)18(25-3)10-13(14)15-7-8-20(21)27-15/h5-6,9-11,15,20,22H,7-8H2,1-4H3/t15-,20+,21+/m0/s1
> <SUBSTANCE_SYNONYM> (42)
9-(3,4-Dimethoxyphenyl)-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-5,8-epoxybenzo[7]annulen-9-ol
> <SUBSTANCE_COMMENT> (42)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (42)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
44 49 0 0 0 0 0 0 0 0999 V2000
-0.7187 2.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5619 3.7253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 4.3355 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.1983 5.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 5.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9036 7.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0219 8.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 8.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0800 6.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1787 4.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 6.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7058 7.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9194 6.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7626 4.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3923 4.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4185 2.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7888 3.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0482 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0286 1.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 -3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3025 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1458 -5.4969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3593 -6.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6729 -3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8864 -4.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2567 -3.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8297 -1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 -1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 0.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 -0.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8297 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2000 -0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4135 0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6729 1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8864 2.7767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7296 4.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3025 2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
3 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
3 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
1 20 1 0
20 21 1 1
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
28 29 1 0
27 30 2 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 2 0
23 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
38 39 1 0
37 40 2 0
40 41 1 0
41 42 1 0
40 43 1 0
43 44 2 0
44 1 1 0
9 4 1 0
15 10 1 0
24 20 1 0
34 25 1 0
44 35 1 0
M END
> <DATASOURCE_REGID> (43)
UALIB-785
> <SMILES_RDKIT_2019.09.2> (43)
COC1=C(OC)C=C(C23CC[C@@H](O2)[C@@H](O[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)C2=CC(OC)=C(OC)C=C23)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (43)
InChI=1S/C37H42O6Si/c1-36(2,3)44(26-14-10-8-11-15-26,27-16-12-9-13-17-27)43-35-28-23-33(40-6)34(41-7)24-29(28)37(21-20-31(35)42-37)25-18-19-30(38-4)32(22-25)39-5/h8-19,22-24,31,35H,20-21H2,1-7H3/t31-,35+,37?/m1/s1
> <SUBSTANCE_SYNONYM> (43)
tert-Butyl((-5-(3,4-dimethoxyphenyl)-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-5,8-epoxybenzo[7]annulen-9-yl)oxy)diphenylsilane
> <SUBSTANCE_COMMENT> (43)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (43)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
4.2990 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
6 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
13 8 1 0
M END
> <DATASOURCE_REGID> (44)
UALIB-786
> <SMILES_RDKIT_2019.09.2> (44)
CCOC(=O)C(CC1=CC=CC=C1)[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (44)
InChI=1S/C14H22O2Si/c1-5-16-14(15)13(17(2,3)4)11-12-9-7-6-8-10-12/h6-10,13H,5,11H2,1-4H3
> <SUBSTANCE_COMMENT> (44)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (44)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
17 16 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9904 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 2.2500 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
10.5933 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5933 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
8 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
M END
> <DATASOURCE_REGID> (45)
UALIB-787
> <SMILES_RDKIT_2019.09.2> (45)
CCCCCCCC(C(=O)OCC)[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (45)
InChI=1S/C14H30O2Si/c1-6-8-9-10-11-12-13(17(3,4)5)14(15)16-7-2/h13H,6-12H2,1-5H3
> <SUBSTANCE_COMMENT> (45)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (45)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
4.2990 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
1.7010 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
5 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
M END
> <DATASOURCE_REGID> (46)
UALIB-788
> <SMILES_RDKIT_2019.09.2> (46)
C[Si](C)(C)C(CO)CC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (46)
InChI=1S/C12H20OSi/c1-14(2,3)12(10-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3
> <SUBSTANCE_COMMENT> (46)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (46)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 2.2500 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
10.5933 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5933 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
8 11 1 0
11 12 1 0
11 13 1 0
11 14 1 0
M END
> <DATASOURCE_REGID> (47)
UALIB-789
> <SMILES_RDKIT_2019.09.2> (47)
CCCCCCCC(CO)[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (47)
InChI=1S/C12H28OSi/c1-5-6-7-8-9-10-12(11-13)14(2,3)4/h12-13H,5-11H2,1-4H3
> <SUBSTANCE_COMMENT> (47)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (47)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
4.2990 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
1.7010 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
5 13 1 0
13 14 2 0
12 7 1 0
M END
> <DATASOURCE_REGID> (48)
UALIB-790
> <SMILES_RDKIT_2019.09.2> (48)
C=CC(CC1=CC=CC=C1)[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (48)
InChI=1S/C13H20Si/c1-5-13(14(2,3)4)11-12-9-7-6-8-10-12/h5-10,13H,1,11H2,2-4H3
> <SUBSTANCE_COMMENT> (48)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (48)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 2.2500 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
10.5933 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5933 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
8 11 1 0
11 12 1 0
11 13 1 0
11 14 1 0
M END
> <DATASOURCE_REGID> (49)
UALIB-791
> <SMILES_RDKIT_2019.09.2> (49)
C=CC(CCCCCCC)[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (49)
InChI=1S/C13H28Si/c1-6-8-9-10-11-12-13(7-2)14(3,4)5/h7,13H,2,6,8-12H2,1,3-5H3
> <SUBSTANCE_COMMENT> (49)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (49)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
M END
> <DATASOURCE_REGID> (50)
UALIB-792
> <SMILES_RDKIT_2019.09.2> (50)
CCC(O)C/C=C/CC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (50)
InChI=1S/C13H18O/c1-2-13(14)11-7-6-10-12-8-4-3-5-9-12/h3-9,13-14H,2,10-11H2,1H3/b7-6+
> <SUBSTANCE_COMMENT> (50)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (50)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
M END
> <DATASOURCE_REGID> (51)
UALIB-793
> <SMILES_RDKIT_2019.09.2> (51)
CCCCCCC/C=C/CC(O)CC
> <INCHI_1.05_RDKIT_2019.09.2> (51)
InChI=1S/C13H26O/c1-3-5-6-7-8-9-10-11-12-13(14)4-2/h10-11,13-14H,3-9,12H2,1-2H3/b11-10+
> <SUBSTANCE_COMMENT> (51)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (51)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
32 34 0 0 0 0 0 0 0 0999 V2000
0.9510 -15.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -13.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -12.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -14.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -12.9904 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -11.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -12.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -12.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -10.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -9.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -10.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -15.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -16.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -16.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -15.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
5 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
5 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
20 15 1 0
26 21 1 0
32 27 1 0
M END
> <DATASOURCE_REGID> (52)
UALIB-794
> <SMILES_RDKIT_2019.09.2> (52)
CC(C)(C)[Si](OCCC(O)C/C=C/CC1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (52)
InChI=1S/C29H36O2Si/c1-29(2,3)32(27-19-9-5-10-20-27,28-21-11-6-12-22-28)31-24-23-26(30)18-14-13-17-25-15-7-4-8-16-25/h4-16,19-22,26,30H,17-18,23-24H2,1-3H3/b14-13+
> <SUBSTANCE_COMMENT> (52)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (52)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
32 33 0 0 0 0 0 0 0 0999 V2000
-7.5933 -18.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5933 -16.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2942 -16.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2942 -14.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9952 -13.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9952 -12.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -11.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -7.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
16 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
16 29 1 0
29 30 1 0
29 31 1 0
29 32 1 0
22 17 1 0
28 23 1 0
M END
> <DATASOURCE_REGID> (53)
UALIB-795
> <SMILES_RDKIT_2019.09.2> (53)
CCCCCCC/C=C/CC(O)CCO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (53)
InChI=1S/C29H44O2Si/c1-5-6-7-8-9-10-11-14-19-26(30)24-25-31-32(29(2,3)4,27-20-15-12-16-21-27)28-22-17-13-18-23-28/h11-18,20-23,26,30H,5-10,19,24-25H2,1-4H3/b14-11+
> <SUBSTANCE_COMMENT> (53)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (53)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
3.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -14.2894 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 -12.2404 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 -13.7404 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
2 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
16 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
12 7 1 0
18 13 1 0
M END
> <DATASOURCE_REGID> (54)
UALIB-796
> <SMILES_RDKIT_2019.09.2> (54)
OC(C/C=C/CC1=CC=CC=C1)C1=CC=C(C(F)(F)F)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (54)
InChI=1S/C18H17F3O/c19-18(20,21)16-12-10-15(11-13-16)17(22)9-5-4-8-14-6-2-1-3-7-14/h1-7,10-13,17,22H,8-9H2/b5-4+
> <SUBSTANCE_COMMENT> (54)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (54)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
22 22 0 0 0 0 0 0 0 0999 V2000
14.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
16 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
18 13 1 0
M END
> <DATASOURCE_REGID> (55)
UALIB-797
> <SMILES_RDKIT_2019.09.2> (55)
CCCCCCC/C=C/CC(O)C1=CC=C(C(F)(F)F)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (55)
InChI=1S/C18H25F3O/c1-2-3-4-5-6-7-8-9-10-17(22)15-11-13-16(14-12-15)18(19,20)21/h8-9,11-14,17,22H,2-7,10H2,1H3/b9-8+
> <SUBSTANCE_COMMENT> (55)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (55)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
2 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
10 5 1 0
20 15 1 0
M END
> <DATASOURCE_REGID> (56)
UALIB-798
> <SMILES_RDKIT_2019.09.2> (56)
OC(C/C=C/CC1=CC=CC=C1)CCC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (56)
InChI=1S/C19H22O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-12,19-20H,13-16H2/b8-7+
> <SUBSTANCE_COMMENT> (56)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (56)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
29 31 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
9 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
8 3 1 0
19 14 1 0
29 24 1 0
M END
> <DATASOURCE_REGID> (57)
UALIB-799
> <SMILES_RDKIT_2019.09.2> (57)
COC1=CC=C(C(C/C=C/CC2=CC=CC=C2)C/C=C/CC2=CC=CC=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (57)
InChI=1S/C28H30O/c1-29-28-22-20-27(21-23-28)26(18-10-8-16-24-12-4-2-5-13-24)19-11-9-17-25-14-6-3-7-15-25/h2-15,20-23,26H,16-19H2,1H3/b10-8+,11-9+
> <SUBSTANCE_COMMENT> (57)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (57)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
28 30 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
8 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
7 2 1 0
18 13 1 0
28 23 1 0
M END
> <DATASOURCE_REGID> (58)
UALIB-800
> <SMILES_RDKIT_2019.09.2> (58)
CC1=CC=C(C(C/C=C/CC2=CC=CC=C2)C/C=C/CC2=CC=CC=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (58)
InChI=1S/C28H30/c1-24-20-22-28(23-21-24)27(18-10-8-16-25-12-4-2-5-13-25)19-11-9-17-26-14-6-3-7-15-26/h2-15,20-23,27H,16-19H2,1H3/b10-8+,11-9+
> <SUBSTANCE_COMMENT> (58)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (58)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
29 30 0 0 0 0 0 0 0 0999 V2000
0.7500 -19.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -18.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -16.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -15.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -10.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
8 7 1 6
8 9 1 0
9 10 1 0
10 11 1 1
10 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
8 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
21 16 1 0
29 24 1 0
M END
> <DATASOURCE_REGID> (59)
UALIB-801
> <SMILES_RDKIT_2019.09.2> (59)
CCCCCCC[C@H](C[C@H](O)C/C=C/CC1=CC=CC=C1)OCC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (59)
InChI=1S/C27H38O2/c1-2-3-4-5-12-21-27(29-23-25-18-10-7-11-19-25)22-26(28)20-14-13-17-24-15-8-6-9-16-24/h6-11,13-16,18-19,26-28H,2-5,12,17,20-23H2,1H3/b14-13+/t26-,27-/m1/s1
> <SUBSTANCE_COMMENT> (59)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (59)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
22 22 0 0 0 0 0 0 0 0999 V2000
17.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 6
8 10 1 0
10 11 1 0
11 12 1 1
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
M END
> <DATASOURCE_REGID> (60)
UALIB-802
> <SMILES_RDKIT_2019.09.2> (60)
CCCCCCC[C@@H](O)C[C@H](O)CCCCC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (60)
InChI=1S/C20H34O2/c1-2-3-4-5-9-15-19(21)17-20(22)16-11-10-14-18-12-7-6-8-13-18/h6-8,12-13,19-22H,2-5,9-11,14-17H2,1H3/t19-,20-/m1/s1
> <SUBSTANCE_COMMENT> (60)
Albury, A.M.M. Total syntheses of (-)-cryptocaryolone and (-)-cryptocaryolone diacetate, progress towards the total syntheses of (±)-sinensigenin A and C and the development of a novel electrophilic allylsilane methodology. Ph.D. Thesis, The University of Alabama, 2013.
> <SUBSTANCE_URL> (60)
https://ir.ua.edu/handle/123456789/1769
$$$$
RDKit 2D
25 26 0 0 0 0 0 0 0 0999 V2000
9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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