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Eupatorin
CAS: 855-96-9 | C18H16O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
855-96-9
Molecular Formula:
C18H16O7
Molecular Mass:
344.32 g/mol
Names and Synonyms:
Eupatorin
4H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-
Flavone, 3′,5-dihydroxy-4′,6,7-trimethoxy-
5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one
Eupatorin
Eupatorine
3′,5-Dihydroxy-4′,6,7-trimethoxyflavone
6-Methoxyluteolin 4′,7-dimethyl ether
NSC 106402
5,3′-Dihydroxy-6,7,4′-trimethoxyflavone
E 4660
Identifiers:
SMILES:
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O
InChI:
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
Key Properties
Melting Point
190-193 °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 | 344.32 g/mol | CAS Common Chemistry |
| 344.3190000000001 g/mol | RDKit | |
| 344.089602852 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC(OC)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KLAOKWJLUQKWIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-193 °C | CAS Common Chemistry |
| Name | Eupatorin | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 98.36000000000001 Ų | RDKit |
| LogP | 2.8970000000000016 | RDKit |
| Molar Refractivity | 90.90560000000002 | RDKit |
