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3′-Hydroxypuerarin
CAS: 117060-54-5 | C21H20O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117060-54-5
Molecular Formula:
C21H20O10
Molecular Mass:
432.38 g/mol
Names and Synonyms:
3′-Hydroxypuerarin
4H-1-Benzopyran-4-one, 3-(3,4-dihydroxyphenyl)-8-β-D-glucopyranosyl-7-hydroxy-
3-(3,4-Dihydroxyphenyl)-8-β-D-glucopyranosyl-7-hydroxy-4H-1-benzopyran-4-one
8-C-Glucosyl-7,3′,4′-trihydroxyisoflavone
PG 1
NPI 031H
3′-Hydroxypuerarin
Identifiers:
SMILES:
O=c1c(-c2ccc(O)c(O)c2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
InChI:
InChI=1S/C21H20O10/c22-6-14-17(27)18(28)19(29)21(31-14)15-12(24)4-2-9-16(26)10(7-30-20(9)15)8-1-3-11(23)13(25)5-8/h1-5,7,14,17-19,21-25,27-29H,6H2/t14-,17-,18+,19-,21+/m1/s1
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 | 432.38 g/mol | CAS Common Chemistry |
| 432.3810000000001 g/mol | RDKit | |
| 432.1056468399999 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=COC=2C1=CC=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=C(O)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O10/c22-6-14-17(27)18(28)19(29)21(31-14)15-12(24)4-2-9-16(26)10(7-30-20(9)15)8-1-3-11(23)13(25)5-8/h1-5,7,14,17-19,21-25,27-29H,6H2/t14-,17-,18+,19-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GARZMRVWLORUSR-VPRICQMDSA-N | CAS Common Chemistry |
| Name | 3′-Hydroxypuerarin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 181.04999999999998 Ų | RDKit |
| LogP | 0.09169999999999984 | RDKit |
| Molar Refractivity | 105.63459999999999 | RDKit |
