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Hydroxysafflor Yellow A
CAS: 78281-02-4 | C27H32O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78281-02-4
Molecular Formula:
C27H32O16
Molecular Mass:
612.54 g/mol
Names and Synonyms:
Hydroxysafflor Yellow A
2,5-Cyclohexadien-1-one, 2,4-di-β-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-
2,5-Cyclohexadien-1-one, 2,4-di-β-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-
2,4-Di-β-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-2,5-cyclohexadien-1-one
Safflomin A
Hydroxysafflor yellow A
HSYA
Identifiers:
SMILES:
O=C(/C=C/c1ccc(O)cc1)C1=C(O)C(O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O
InChI:
InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-41H,7-8H2/b6-3+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1
Key Properties
Melting Point
184-186 °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 | 612.54 g/mol | CAS Common Chemistry |
| 612.5370000000004 g/mol | RDKit | |
| 612.1690349439999 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C=C1)C=2C(=O)C(=C(O)C(O)(C2O)C3OC(CO)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-41H,7-8H2/b6-3+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LIPJRCGLQNIXGO-ONZBGLOFSA-N | CAS Common Chemistry |
| Melting Point | 184-186 °C | CAS Common Chemistry |
| Name | Hydroxysafflor yellow A | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 295.35999999999996 Ų | RDKit |
| LogP | -4.402699999999991 | RDKit |
| Molar Refractivity | 138.9486 | RDKit |
