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RDKit 2D
42 44 0 0 0 0 0 0 0 0999 V2000
6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.0000 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATASOURCE_REGID> (1)
UALIB-1401
> <SMILES_RDKIT_2019.09.2> (1)
C=CC[C@@H](O)CCC1=CC=C(OCC2=CC=CC=C2)C=C1.C=CC[C@H](O)CCC1=CC=C(OCC2=CC=CC=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/2C19H22O2/c2*1-2-6-18(20)12-9-16-10-13-19(14-11-16)21-15-17-7-4-3-5-8-17/h2*2-5,7-8,10-11,13-14,18,20H,1,6,9,12,15H2/t2*18-/m10/s1
> <SUBSTANCE_COMMENT> (1)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (1)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
25 26 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATASOURCE_REGID> (2)
UALIB-1402
> <SMILES_RDKIT_2019.09.2> (2)
C=CC[C@H](CCC1=CC=C(OCC2=CC=CC=C2)C=C1)OC(=O)C=C
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/C22H24O3/c1-3-8-21(25-22(23)4-2)16-13-18-11-14-20(15-12-18)24-17-19-9-6-5-7-10-19/h3-7,9-12,14-15,21H,1-2,8,13,16-17H2/t21-/m1/s1
> <SUBSTANCE_COMMENT> (2)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (2)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATASOURCE_REGID> (3)
UALIB-1403
> <SMILES_RDKIT_2019.09.2> (3)
O=C1C=CC[C@H](CCC2=CC=C(OCC3=CC=CC=C3)C=C2)O1
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/C20H20O3/c21-20-8-4-7-19(23-20)14-11-16-9-12-18(13-10-16)22-15-17-5-2-1-3-6-17/h1-6,8-10,12-13,19H,7,11,14-15H2/t19-/m1/s1
> <SUBSTANCE_COMMENT> (3)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (3)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.7500 9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6 22 1 0
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M END
> <DATASOURCE_REGID> (4)
UALIB-1404
> <SMILES_RDKIT_2019.09.2> (4)
COC1=CC=C(CCCC[C@@H](O)CCC2=CC=C(O)C=C2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/C20H26O3/c1-23-20-14-9-16(10-15-20)4-2-3-5-18(21)11-6-17-7-12-19(22)13-8-17/h7-10,12-15,18,21-22H,2-6,11H2,1H3/t18-/m1/s1
> <SUBSTANCE_COMMENT> (4)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (4)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATASOURCE_REGID> (5)
UALIB-1405
> <SMILES_RDKIT_2019.09.2> (5)
O=C1CCC[C@H](CCC2=CC=C(O)C=C2)O1
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C13H16O3/c14-11-7-4-10(5-8-11)6-9-12-2-1-3-13(15)16-12/h4-5,7-8,12,14H,1-3,6,9H2/t12-/m1/s1
> <SUBSTANCE_COMMENT> (5)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (5)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
6.3481 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
2.4510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATASOURCE_REGID> (6)
UALIB-1406
> <SMILES_RDKIT_2019.09.2> (6)
CC[Si](CC)(CC)OC1=CC=C(CC[C@H]2CCCC(=O)O2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/C19H30O3Si/c1-4-23(5-2,6-3)22-18-14-11-16(12-15-18)10-13-17-8-7-9-19(20)21-17/h11-12,14-15,17H,4-10,13H2,1-3H3/t17-/m1/s1
> <SUBSTANCE_COMMENT> (6)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (6)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATASOURCE_REGID> (7)
UALIB-1407
> <SMILES_RDKIT_2019.09.2> (7)
COC1=CC=C([C@@H]2CCC[C@H](CCC3=CC=C(O)C=C3)O2)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/C20H24O3/c1-22-18-13-8-16(9-14-18)20-4-2-3-19(23-20)12-7-15-5-10-17(21)11-6-15/h5-6,8-11,13-14,19-21H,2-4,7,12H2,1H3/t19-,20+/m1/s1
> <SUBSTANCE_COMMENT> (7)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (7)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
12 11 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
M END
> <DATASOURCE_REGID> (8)
UALIB-1408
> <SMILES_RDKIT_2019.09.2> (8)
CC(C)(C)[Si](C)(C)OCCC=O
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/C9H20O2Si/c1-9(2,3)12(4,5)11-8-6-7-10/h7H,6,8H2,1-5H3
> <SUBSTANCE_COMMENT> (8)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (8)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
15 14 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2010 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9510 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 1
11 13 1 0
13 14 1 0
14 15 2 0
M END
> <DATASOURCE_REGID> (9)
UALIB-1409
> <SMILES_RDKIT_2019.09.2> (9)
C=CC[C@H](O)CCO[Si](C)(C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/C12H26O2Si/c1-7-8-11(13)9-10-14-15(5,6)12(2,3)4/h7,11,13H,1,8-10H2,2-6H3/t11-/m0/s1
> <SUBSTANCE_COMMENT> (9)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (9)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
19 18 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2010 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9510 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9510 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9510 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4510 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
9 10 1 0
11 10 1 1
11 12 1 0
12 13 1 0
13 14 2 0
11 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 2 0
M END
> <DATASOURCE_REGID> (10)
UALIB-1410
> <SMILES_RDKIT_2019.09.2> (10)
C=CC[C@@H](CCO[Si](C)(C)C(C)(C)C)OC(=O)C=C
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/C15H28O3Si/c1-8-10-13(18-14(16)9-2)11-12-17-19(6,7)15(3,4)5/h8-9,13H,1-2,10-12H2,3-7H3/t13-/m0/s1
> <SUBSTANCE_COMMENT> (10)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (10)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
5.4510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
7.2990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
9 10 1 0
11 10 1 6
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
15 17 1 0
17 11 1 0
M END
> <DATASOURCE_REGID> (11)
UALIB-1411
> <SMILES_RDKIT_2019.09.2> (11)
CC(C)(C)[Si](C)(C)OCC[C@@H]1CC=CC(=O)O1
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/C13H24O3Si/c1-13(2,3)17(4,5)15-10-9-11-7-6-8-12(14)16-11/h6,8,11H,7,9-10H2,1-5H3/t11-/m0/s1
> <SUBSTANCE_COMMENT> (11)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (11)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
19 19 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-5.2500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 6
3 4 1 0
4 5 1 0
5 6 1 1
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
5 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 3 1 0
M END
> <DATASOURCE_REGID> (12)
UALIB-1412
> <SMILES_RDKIT_2019.09.2> (12)
CO[C@H]1CC(=O)O[C@H](CCO[Si](C)(C)C(C)(C)C)C1
> <INCHI_1.05_RDKIT_2019.09.2> (12)
InChI=1S/C14H28O4Si/c1-14(2,3)19(5,6)17-8-7-11-9-12(16-4)10-13(15)18-11/h11-12H,7-10H2,1-6H3/t11-,12-/m1/s1
> <SUBSTANCE_COMMENT> (12)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (12)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
44 44 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 -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 -5.3971 0.0000 C 0 0 0 0 0 0 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
-6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -2.3971 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
-8.2500 -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 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
3.7500 10.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 11.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 11.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 10.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 10.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 8.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 8.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 7.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 7.6962 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-5.2500 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 9.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 7.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 9.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 7.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 11.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 12.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 12.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 14.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 15.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 16.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 15.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 6
3 4 1 0
4 5 1 0
5 6 1 1
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
5 16 1 0
16 17 1 0
17 18 1 0
17 19 1 6
19 20 1 0
20 21 1 0
20 22 2 0
23 24 1 0
25 24 1 6
25 26 1 0
26 27 1 0
27 28 1 1
28 29 1 0
29 30 1 0
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
27 38 1 0
38 39 1 0
39 40 1 0
39 41 1 1
41 42 1 0
42 43 1 0
42 44 2 0
18 3 1 0
40 25 1 0
M END
> <DATASOURCE_REGID> (13)
UALIB-1413
> <SMILES_RDKIT_2019.09.2> (13)
CO[C@@H]1C[C@@H](CCO[Si](C)(C)C(C)(C)C)O[C@H](OC(C)=O)C1.CO[C@H]1C[C@H](OC(C)=O)O[C@H](CCO[Si](C)(C)C(C)(C)C)C1
> <INCHI_1.05_RDKIT_2019.09.2> (13)
InChI=1S/2C16H32O5Si/c2*1-12(17)20-15-11-14(18-5)10-13(21-15)8-9-19-22(6,7)16(2,3)4/h2*13-15H,8-11H2,1-7H3/t13-,14-,15+;13-,14-,15-/m11/s1
> <SUBSTANCE_COMMENT> (13)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (13)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 6
3 4 1 0
4 5 1 0
5 6 1 1
6 7 1 0
7 8 1 0
5 9 1 0
9 10 1 0
10 11 1 6
11 12 1 0
12 13 2 0
10 14 1 0
14 3 1 0
M END
> <DATASOURCE_REGID> (14)
UALIB-1414
> <SMILES_RDKIT_2019.09.2> (14)
C=CC[C@@H]1C[C@H](OC)C[C@@H](CCO)O1
> <INCHI_1.05_RDKIT_2019.09.2> (14)
InChI=1S/C11H20O3/c1-3-4-9-7-11(13-2)8-10(14-9)5-6-12/h3,9-12H,1,4-8H2,2H3/t9-,10-,11+/m1/s1
> <SUBSTANCE_COMMENT> (14)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (14)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 1
3 4 1 0
4 5 1 0
5 6 1 1
6 7 1 0
7 8 2 0
5 9 1 0
9 10 1 0
10 11 1 6
11 12 1 0
12 13 2 0
10 14 1 0
14 3 1 0
M END
> <DATASOURCE_REGID> (15)
UALIB-1415
> <SMILES_RDKIT_2019.09.2> (15)
C=CC[C@@H]1C[C@H](OC)C[C@@H](CC=O)O1
> <INCHI_1.05_RDKIT_2019.09.2> (15)
InChI=1S/C11H18O3/c1-3-4-9-7-11(13-2)8-10(14-9)5-6-12/h3,6,9-11H,1,4-5,7-8H2,2H3/t9-,10-,11+/m1/s1
> <SUBSTANCE_COMMENT> (15)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (15)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
38 41 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 -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 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
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
-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
-1.5000 7.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 7.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 6.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5320 5.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4946 6.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3037 9.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0046 10.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8899 9.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5773 9.4764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7302 8.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8450 9.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2715 9.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5834 8.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4687 7.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0421 7.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9138 10.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0321 12.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6422 13.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1340 13.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0156 12.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4055 10.9454 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
3 2 1 1
3 4 1 0
4 5 1 0
5 6 1 1
6 7 1 0
7 8 2 0
5 9 1 0
9 10 1 0
10 11 1 6
11 12 1 0
12 13 1 1
12 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 1
19 20 1 0
19 21 1 0
18 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
22 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
22 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
10 38 1 0
38 3 1 0
24 17 1 0
31 26 1 0
37 32 1 0
M END
> <DATASOURCE_REGID> (16)
UALIB-1416
> <SMILES_RDKIT_2019.09.2> (16)
C=CC[C@@H]1C[C@H](OC)C[C@@H](C[C@H](O)CC(=O)N2C(=S)OC(C3=CC=CC=C3)(C3=CC=CC=C3)[C@@H]2C(C)C)O1
> <INCHI_1.05_RDKIT_2019.09.2> (16)
InChI=1S/C31H39NO5S/c1-5-12-25-19-26(35-4)20-27(36-25)17-24(33)18-28(34)32-29(21(2)3)31(37-30(32)38,22-13-8-6-9-14-22)23-15-10-7-11-16-23/h5-11,13-16,21,24-27,29,33H,1,12,17-20H2,2-4H3/t24-,25+,26-,27+,29-/m0/s1
> <SUBSTANCE_COMMENT> (16)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (16)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
2.1595 -4.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 -5.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
9 2 1 0
13 7 1 0
M END
> <DATASOURCE_REGID> (17)
UALIB-1417
> <SMILES_RDKIT_2019.09.2> (17)
C=CC1=CC=CC2=C1C(=O)OC(C)(C)O2
> <INCHI_1.05_RDKIT_2019.09.2> (17)
InChI=1S/C12H12O3/c1-4-8-6-5-7-9-10(8)11(13)15-12(2,3)14-9/h4-7H,1H2,2-3H3
> <SUBSTANCE_COMMENT> (17)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (17)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
3 14 1 0
14 15 1 0
15 16 2 0
14 17 2 0
17 18 1 0
18 19 2 0
19 2 1 0
13 8 1 0
M END
> <DATASOURCE_REGID> (18)
UALIB-1418
> <SMILES_RDKIT_2019.09.2> (18)
C=CC1=CC=CC(O)=C1C(=O)OCC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (18)
InChI=1S/C16H14O3/c1-2-13-9-6-10-14(17)15(13)16(18)19-11-12-7-4-3-5-8-12/h2-10,17H,1,11H2
> <SUBSTANCE_COMMENT> (18)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (18)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
4 15 1 0
15 16 1 0
16 17 2 0
15 18 2 0
18 19 1 0
19 20 2 0
20 3 1 0
14 9 1 0
M END
> <DATASOURCE_REGID> (19)
UALIB-1419
> <SMILES_RDKIT_2019.09.2> (19)
C=CC1=CC=CC(OC)=C1C(=O)OCC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (19)
InChI=1S/C17H16O3/c1-3-14-10-7-11-15(19-2)16(14)17(18)20-12-13-8-5-4-6-9-13/h3-11H,1,12H2,2H3
> <SUBSTANCE_COMMENT> (19)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (19)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
4 7 1 0
7 8 1 0
8 9 2 0
7 10 2 0
10 11 1 0
11 12 2 0
12 3 1 0
M END
> <DATASOURCE_REGID> (20)
UALIB-1420
> <SMILES_RDKIT_2019.09.2> (20)
C=CC1=CC=CC(OC)=C1CO
> <INCHI_1.05_RDKIT_2019.09.2> (20)
InChI=1S/C10H12O2/c1-3-8-5-4-6-10(12-2)9(8)7-11/h3-6,11H,1,7H2,2H3
> <SUBSTANCE_COMMENT> (20)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (20)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
19 19 0 0 0 0 0 0 0 0999 V2000
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.0490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
10 11 1 0
10 12 1 0
10 13 1 0
4 14 1 0
14 15 1 0
15 16 2 0
14 17 2 0
17 18 1 0
18 19 2 0
19 3 1 0
M END
> <DATASOURCE_REGID> (21)
UALIB-1421
> <SMILES_RDKIT_2019.09.2> (21)
C=CC1=CC=CC(OC)=C1CO[Si](C)(C)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (21)
InChI=1S/C16H26O2Si/c1-8-13-10-9-11-15(17-5)14(13)12-18-19(6,7)16(2,3)4/h8-11H,1,12H2,2-7H3
> <SUBSTANCE_COMMENT> (21)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (21)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
44 48 0 0 0 0 0 0 0 0999 V2000
-3.0773 -8.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 -7.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2549 -7.0899 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
-2.4684 -4.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7803 -3.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4721 -6.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 -5.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8456 -7.1594 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-7.0591 -6.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9023 -4.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1158 -3.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4861 -4.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6429 -6.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4294 -6.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7272 -8.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2190 -8.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1007 -9.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4906 -10.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9988 -10.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1171 -9.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6320 -8.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5137 -9.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 -6.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7435 -8.8698 0.0000 C 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
5 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
7 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
7 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
4 24 1 0
24 25 1 1
24 26 1 0
26 27 1 6
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
28 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
28 41 1 0
41 42 1 0
41 43 1 0
41 44 1 0
26 2 1 0
34 29 1 0
40 35 1 0
13 8 1 0
19 14 1 0
M END
> <DATASOURCE_REGID> (22)
UALIB-1422
> <SMILES_RDKIT_2019.09.2> (22)
C[C@@H]1O[C@H](CO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)[C@H](O)[C@H]1O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (22)
InChI=1S/C38H48O4Si2/c1-29-36(42-44(38(5,6)7,32-24-16-10-17-25-32)33-26-18-11-19-27-33)35(39)34(41-29)28-40-43(37(2,3)4,30-20-12-8-13-21-30)31-22-14-9-15-23-31/h8-27,29,34-36,39H,28H2,1-7H3/t29-,34+,35-,36-/m0/s1
> <SUBSTANCE_COMMENT> (22)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (22)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
51 55 0 0 0 0 0 0 0 0999 V2000
-3.0773 -8.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 -7.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2549 -7.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATASOURCE_REGID> (23)
UALIB-1423
> <SMILES_RDKIT_2019.09.2> (23)
C[C@@H]1O[C@H](CO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (23)
InChI=1S/C39H47F3O6SSi2/c1-29-35(48-51(38(5,6)7,32-24-16-10-17-25-32)33-26-18-11-19-27-33)36(47-49(43,44)39(40,41)42)34(46-29)28-45-50(37(2,3)4,30-20-12-8-13-21-30)31-22-14-9-15-23-31/h8-27,29,34-36H,28H2,1-7H3/t29-,34+,35-,36-/m0/s1
> <SUBSTANCE_COMMENT> (23)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (23)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
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M END
> <DATASOURCE_REGID> (24)
UALIB-1424
> <SMILES_RDKIT_2019.09.2> (24)
CC1(C)O[C@H]2[C@H](CO)O[C@H](COC(=O)C3=CC=CC=C3)[C@H]2O1
> <INCHI_1.05_RDKIT_2019.09.2> (24)
InChI=1S/C16H20O6/c1-16(2)21-13-11(8-17)20-12(14(13)22-16)9-19-15(18)10-6-4-3-5-7-10/h3-7,11-14,17H,8-9H2,1-2H3/t11-,12+,13-,14+/m0/s1
> <SUBSTANCE_COMMENT> (24)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (24)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
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M END
> <DATASOURCE_REGID> (25)
UALIB-1425
> <SMILES_RDKIT_2019.09.2> (25)
O=C(OC[C@H]1O[C@@H](CO)[C@H](OC(=O)C2=CC=CC=C2)[C@@H]1OC(=O)C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (25)
InChI=1S/C27H24O8/c28-16-21-23(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-21)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24,28H,16-17H2/t21-,22+,23-,24+/m0/s1
> <SUBSTANCE_COMMENT> (25)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (25)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
32 35 0 0 0 0 0 0 0 0999 V2000
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M END
> <DATASOURCE_REGID> (26)
UALIB-1426
> <SMILES_RDKIT_2019.09.2> (26)
CC1=CC=C(S(=O)(=O)OC[C@@H]2O[C@H](COC(=O)C3=CC=CC=C3)[C@H]3OC(C)(C)O[C@@H]23)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (26)
InChI=1S/C23H26O8S/c1-15-9-11-17(12-10-15)32(25,26)28-14-19-21-20(30-23(2,3)31-21)18(29-19)13-27-22(24)16-7-5-4-6-8-16/h4-12,18-21H,13-14H2,1-3H3/t18-,19+,20-,21+/m1/s1
> <SUBSTANCE_COMMENT> (26)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (26)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
-3.4140 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0323 3.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6933 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9 10 1 0
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M END
> <DATASOURCE_REGID> (27)
UALIB-1427
> <SMILES_RDKIT_2019.09.2> (27)
C[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@@H]12
> <INCHI_1.05_RDKIT_2019.09.2> (27)
InChI=1S/C9H16O4/c1-5-7-8(6(4-10)11-5)13-9(2,3)12-7/h5-8,10H,4H2,1-3H3/t5-,6+,7-,8+/m0/s1
> <SUBSTANCE_COMMENT> (27)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (27)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
19 19 0 0 0 0 0 0 0 0999 V2000
5.0260 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7760 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.3250 -2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATASOURCE_REGID> (28)
UALIB-1428
> <SMILES_RDKIT_2019.09.2> (28)
C=C[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
> <INCHI_1.05_RDKIT_2019.09.2> (28)
InChI=1S/C12H16O7/c1-5-9-10(16-6(2)13)11(17-7(3)14)12(19-9)18-8(4)15/h5,9-12H,1H2,2-4H3/t9-,10-,11-,12-/m1/s1
> <SUBSTANCE_COMMENT> (28)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (28)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
5.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 -2.5134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6131 -3.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
5 4 1 1
5 6 1 0
6 7 1 0
7 8 1 0
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9 10 3 0
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6 16 1 6
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M END
> <DATASOURCE_REGID> (29)
UALIB-1429
> <SMILES_RDKIT_2019.09.2> (29)
C=C[C@H]1O[C@@H](C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O
> <INCHI_1.05_RDKIT_2019.09.2> (29)
InChI=1S/C11H13NO5/c1-4-8-10(15-6(2)13)11(16-7(3)14)9(5-12)17-8/h4,8-11H,1H2,2-3H3/t8-,9+,10-,11+/m1/s1
> <SUBSTANCE_COMMENT> (29)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (29)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
29 33 0 0 0 0 0 0 0 0999 V2000
2.3907 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3907 -1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9328 -2.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 -3.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2093 -5.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 -5.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4593 -3.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 -2.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2093 -2.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
5 4 1 1
5 6 1 0
6 7 1 6
7 8 1 0
6 9 1 0
9 10 1 0
10 11 1 0
11 12 1 1
10 13 1 6
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
14 24 1 0
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12 2 1 0
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29 24 1 0
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M END
> <DATASOURCE_REGID> (30)
UALIB-1430
> <SMILES_RDKIT_2019.09.2> (30)
CC1(C)O[C@H]2[C@H](C3N(C4=CC=CC=C4)CCN3C3=CC=CC=C3)O[C@H](CO)[C@H]2O1
> <INCHI_1.05_RDKIT_2019.09.2> (30)
InChI=1S/C23H28N2O4/c1-23(2)28-19-18(15-26)27-21(20(19)29-23)22-24(16-9-5-3-6-10-16)13-14-25(22)17-11-7-4-8-12-17/h3-12,18-22,26H,13-15H2,1-2H3/t18-,19-,20-,21-/m1/s1
> <SUBSTANCE_COMMENT> (30)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (30)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
39 44 0 0 0 0 0 0 0 0999 V2000
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1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6933 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 5.0952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 5.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 4.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 3.1317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4979 1.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4942 0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9578 -0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4250 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4287 -0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9652 1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 5.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5511 7.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 8.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0328 7.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 6.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9760 5.3668 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 2 0
8 10 2 0
8 11 1 0
11 12 1 0
13 12 1 1
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 6
17 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
22 21 1 6
15 23 1 1
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
24 34 1 0
34 35 2 0
35 36 1 0
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37 38 1 0
38 39 2 0
7 2 1 0
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27 23 1 0
33 28 1 0
39 34 1 0
22 16 1 0
M END
> <DATASOURCE_REGID> (31)
UALIB-1431
> <SMILES_RDKIT_2019.09.2> (31)
CC1=CC=C(S(=O)(=O)OC[C@H]2O[C@@H](C3N(C4=CC=CC=C4)CCN3C3=CC=CC=C3)[C@@H]3OC(C)(C)O[C@@H]32)C=C1
> <INCHI_1.05_RDKIT_2019.09.2> (31)
InChI=1S/C30H34N2O6S/c1-21-14-16-24(17-15-21)39(33,34)35-20-25-26-27(38-30(2,3)37-26)28(36-25)29-31(22-10-6-4-7-11-22)18-19-32(29)23-12-8-5-9-13-23/h4-17,25-29H,18-20H2,1-3H3/t25-,26-,27-,28-/m1/s1
> <SUBSTANCE_COMMENT> (31)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (31)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
28 32 0 0 0 0 0 0 0 0999 V2000
-3.4140 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0323 3.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 2.7135 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 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
1.6933 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 -2.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6078 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 5.0952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 5.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 4.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 3.1317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4979 1.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4942 0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9652 1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 5.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5511 7.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 8.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0328 7.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 6.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9760 5.3668 0.0000 C 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 0
5 6 1 6
6 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
11 10 1 6
4 12 1 1
12 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
13 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
11 2 1 0
16 12 1 0
22 17 1 0
28 23 1 0
11 5 1 0
M END
> <DATASOURCE_REGID> (32)
UALIB-1432
> <SMILES_RDKIT_2019.09.2> (32)
C[C@H]1O[C@@H](C2N(C3=CC=CC=C3)CCN2C2=CC=CC=C2)[C@@H]2OC(C)(C)O[C@@H]21
> <INCHI_1.05_RDKIT_2019.09.2> (32)
InChI=1S/C23H28N2O3/c1-16-19-20(28-23(2,3)27-19)21(26-16)22-24(17-10-6-4-7-11-17)14-15-25(22)18-12-8-5-9-13-18/h4-13,16,19-22H,14-15H2,1-3H3/t16-,19-,20-,21-/m1/s1
> <SUBSTANCE_COMMENT> (32)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (32)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
-3.4140 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 3.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 2.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 2.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 -2.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 1
5 6 2 0
4 7 1 0
7 8 1 6
8 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
13 12 1 6
13 2 1 0
13 7 1 0
M END
> <DATASOURCE_REGID> (33)
UALIB-1433
> <SMILES_RDKIT_2019.09.2> (33)
C=C[C@@H]1O[C@H](C)[C@H]2OC(C)(C)O[C@@H]12
> <INCHI_1.05_RDKIT_2019.09.2> (33)
InChI=1S/C10H16O3/c1-5-7-9-8(6(2)11-7)12-10(3,4)13-9/h5-9H,1H2,2-4H3/t6-,7+,8-,9+/m1/s1
> <SUBSTANCE_COMMENT> (33)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (33)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2546 -6.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0978 -7.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 -5.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9240 -6.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2418 -4.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2455 -2.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
4 7 1 0
7 8 1 0
8 9 2 0
10 9 1 6
10 11 1 0
11 12 1 0
12 13 1 6
12 14 1 0
14 15 1 1
14 16 1 0
16 17 1 1
7 18 2 0
18 19 1 0
19 20 2 0
20 3 1 0
16 10 1 0
M END
> <DATASOURCE_REGID> (34)
UALIB-1434
> <SMILES_RDKIT_2019.09.2> (34)
COC1=C(CO)C(/C=C/[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (34)
InChI=1S/C15H20O5/c1-9-14(17)15(18)13(20-9)7-6-10-4-3-5-12(19-2)11(10)8-16/h3-7,9,13-18H,8H2,1-2H3/b7-6+/t9-,13+,14-,15+/m1/s1
> <SUBSTANCE_COMMENT> (34)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (34)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
4.6740 -7.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3037 -6.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9918 -5.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 -6.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5773 -6.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0046 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8478 -9.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
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M END
> <DATASOURCE_REGID> (35)
UALIB-1435
> <SMILES_RDKIT_2019.09.2> (35)
C[C@H]1O[C@@H](/C=C/C2=CC=CC=C2CO)[C@H](O)[C@@H]1O
> <INCHI_1.05_RDKIT_2019.09.2> (35)
InChI=1S/C14H18O4/c1-9-13(16)14(17)12(18-9)7-6-10-4-2-3-5-11(10)8-15/h2-7,9,12-17H,8H2,1H3/b7-6+/t9-,12+,13-,14+/m1/s1
> <SUBSTANCE_COMMENT> (35)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (35)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 -5.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2546 -6.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0978 -7.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 -5.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9240 -6.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2418 -4.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2455 -2.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
8 7 1 6
8 9 1 0
9 10 1 0
10 11 1 6
10 12 1 0
12 13 1 1
12 14 1 0
14 15 1 1
5 16 2 0
16 17 1 0
17 18 2 0
18 3 1 0
14 8 1 0
M END
> <DATASOURCE_REGID> (36)
UALIB-1436
> <SMILES_RDKIT_2019.09.2> (36)
COC1=CC(/C=C/[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (36)
InChI=1S/C14H18O4/c1-9-13(15)14(16)12(18-9)7-6-10-4-3-5-11(8-10)17-2/h3-9,12-16H,1-2H3/b7-6+/t9-,12+,13-,14+/m1/s1
> <SUBSTANCE_COMMENT> (36)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (36)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
4.6740 -7.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3037 -6.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9918 -5.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 -6.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5773 -6.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0046 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8478 -9.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
3 4 1 0
4 5 1 6
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
4 13 1 0
13 14 1 1
13 15 1 0
15 16 1 1
15 2 1 0
12 7 1 0
M END
> <DATASOURCE_REGID> (37)
UALIB-1437
> <SMILES_RDKIT_2019.09.2> (37)
C[C@H]1O[C@@H](/C=C/C2=CC=CC=C2)[C@H](O)[C@@H]1O
> <INCHI_1.05_RDKIT_2019.09.2> (37)
InChI=1S/C13H16O3/c1-9-12(14)13(15)11(16-9)8-7-10-5-3-2-4-6-10/h2-9,11-15H,1H3/b8-7+/t9-,11+,12-,13+/m1/s1
> <SUBSTANCE_COMMENT> (37)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (37)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
4.8308 -8.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6740 -7.4303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3037 -6.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9918 -5.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 -6.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5773 -6.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0046 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8478 -9.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 1
3 4 1 0
4 5 1 0
5 6 1 1
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 1 0
12 15 2 0
15 16 1 0
16 17 1 0
5 18 1 0
18 19 1 6
18 20 1 0
20 21 1 6
20 3 1 0
15 8 1 0
M END
> <DATASOURCE_REGID> (38)
UALIB-1438
> <SMILES_RDKIT_2019.09.2> (38)
COC1=C(CO)C(/C=C/[C@H]2O[C@@H](OC)[C@H](O)[C@@H]2O)=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (38)
InChI=1S/C15H20O6/c1-19-11-5-3-4-9(10(11)8-16)6-7-12-13(17)14(18)15(20-2)21-12/h3-7,12-18H,8H2,1-2H3/b7-6+/t12-,13-,14-,15-/m1/s1
> <SUBSTANCE_COMMENT> (38)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (38)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
4.8308 -8.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6740 -7.4303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3037 -6.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9918 -5.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 -6.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5773 -6.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0046 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8478 -9.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 1
3 4 1 0
4 5 1 0
5 6 1 1
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 1 0
12 15 2 0
5 16 1 0
16 17 1 6
16 18 1 0
18 19 1 6
18 3 1 0
15 8 1 0
M END
> <DATASOURCE_REGID> (39)
UALIB-1439
> <SMILES_RDKIT_2019.09.2> (39)
COC1=CC(/C=C/[C@H]2O[C@@H](OC)[C@H](O)[C@@H]2O)=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (39)
InChI=1S/C14H18O5/c1-17-10-5-3-4-9(8-10)6-7-11-12(15)13(16)14(18-2)19-11/h3-8,11-16H,1-2H3/b7-6+/t11-,12-,13-,14-/m1/s1
> <SUBSTANCE_COMMENT> (39)
Clemens, R.T. The total synthesis of biologically active C-glycoside natural products: 1) total synthesis of (-)-centrolobine 2) total synthesis of (-)-varitriol and analogues 3) progress towards the total synthesis of polyrhacatide A. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (39)
http://library.ua.edu/vwebv/holdingsInfo?bibId=2764142
$$$$
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