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Schisandrin
CAS: 7432-28-2 | C24H32O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7432-28-2
Molecular Formula:
C24H32O7
Molecular Mass:
432.51 g/mol
Names and Synonyms:
Schisandrin
Dibenzo[a,c]cycloocten-6-ol, 5,6,7,8-tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-, (6S,7S,12aR)-
Schizandrin
(6S,7S,12aR)-5,6,7,8-Tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyldibenzo[a,c]cycloocten-6-ol
Schisandrin
Schisandrine
Schizandrine
Wuweizichun A
Wuweizi alcohol A
(+)-Schizandrin
Schizandrol
Schisandrol A
Identifiers:
SMILES:
COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)(O)C(C)C2
InChI:
InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3
Key Properties
Melting Point
128-129 °C
CAS Common Chemistry
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 | 432.51 g/mol | CAS Common Chemistry |
| 432.51300000000026 g/mol | RDKit | |
| 432.2148033639999 g/mol | RDKit | |
| Canonical SMILES | OC1(C)CC2=CC(OC)=C(OC)C(OC)=C2C=3C(OC)=C(OC)C(OC)=CC3CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YEFOAORQXAOVJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Name | Schisandrin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.61000000000001 Ų | RDKit |
| LogP | 3.890900000000003 | RDKit |
| Molar Refractivity | 118.38580000000009 | RDKit |
