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Pectolinarigenin
CAS: 520-12-7 | C17H14O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
520-12-7
Molecular Formula:
C17H14O6
Molecular Mass:
314.29 g/mol
Names and Synonyms:
Pectolinarigenin
4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-
Flavone, 5,7-dihydroxy-4′,6-dimethoxy-
Pectolinarigenin
5,7-Dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
5,7-Dihydroxy-6,4′-dimethoxyflavone
5,7-Dihydroxy-4′,6-dimethoxyflavone
Pectolinaringenin
6-Methoxy-4′-O-methylapigenin
Scutellarein 6,4′-dimethyl ether
4′-O-Methylcapillarisin
6-Methoxyacacetin
6-Methoxyapigenin 4′-methyl ether
Hortensin
Pectolinariogenin
Pectolarigenin
Pectolinargenin
NSC 106403
Scutellarein 4′,6-dimethyl ether
Capillarisin 4′-methyl ether
6,4′-Di-O-methylscutellarein
Pectolinangenin
Identifiers:
SMILES:
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1
InChI:
InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3
Key Properties
Melting Point
221 °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 | 314.29 g/mol | CAS Common Chemistry |
| 314.293 g/mol | RDKit | |
| 314.079038168 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pectolinarigenin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GPQLHGCIAUEJQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221 °C | CAS Common Chemistry |
| Name | Pectolinarigenin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 89.13000000000001 Ų | RDKit |
| LogP | 2.8884000000000007 | RDKit |
| Molar Refractivity | 84.35360000000001 | RDKit |
