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Schisantherin B
CAS: 58546-55-7 | C28H34O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58546-55-7
Molecular Formula:
C28H34O9
Molecular Mass:
514.57 g/mol
Names and Synonyms:
Schisantherin B
2-Butenoic acid, 2-methyl-, (5S,6S,7S,13aS)-5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl ester, (2Z)-
2-Butenoic acid, 2-methyl-, 5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl ester, stereoisomer
Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole, 2-butenoic acid deriv.
Gomisin B
Wuweizi ester B
Schisantherin B
Schizantherin B
Angeloygomisin Q
(-)-Schisantherin B
Identifiers:
SMILES:
CC=C(C)C(=O)OC1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)CC(C)C1(C)O
InChI:
InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.57 g/mol | CAS Common Chemistry |
| 514.5710000000004 g/mol | RDKit | |
| 514.220282668 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C=2C=C(OC)C(OC)=C(OC)C2C3=C(OC)C=4OCOC4C=C3CC(C)C1(O)C)C(=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BKGUPIVDQHHVMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Schisantherin B | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 101.91000000000003 Ų | RDKit |
| LogP | 4.610400000000005 | RDKit |
| Molar Refractivity | 135.96479999999997 | RDKit |
