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Salvianolic Acid
CAS: 96574-01-5 | C26H22O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96574-01-5
Molecular Formula:
C26H22O10
Molecular Mass:
494.45 g/mol
Names and Synonyms:
Salvianolic Acid
Benzenepropanoic acid, α-[[(2E)-3-[2-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxy-, (αR)-
Benzenepropanoic acid, α-[[3-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-, [R-(E,E)]-
Benzenepropanoic acid, α-[[(2E)-3-[2-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-, (αR)-
(αR)-α-[[(2E)-3-[2-[(1E)-2-(3,4-Dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxybenzenepropanoic acid
(+)-Salvianolic acid A
Salvianolic acid A
Dan phenolic acid A
Salvianolic acid
Identifiers:
SMILES:
O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChI:
InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/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 | 494.45 g/mol | CAS Common Chemistry |
| 494.4520000000002 g/mol | RDKit | |
| 494.12129690399985 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC(=O)C=CC1=CC=C(O)C(O)=C1C=CC2=CC=C(O)C(O)=C2)CC3=CC=C(O)C(O)=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YMGFTDKNIWPMGF-UCPJVGPRSA-N | CAS Common Chemistry |
| Name | Salvianolic acid | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 184.98 Ų | RDKit |
| LogP | 3.342900000000003 | RDKit |
| Molar Refractivity | 128.4966 | RDKit |
