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Berberine, Sulfate
CAS: 316-41-6 | C20H18NO8S-
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
316-41-6
Molecular Formula:
C20H18NO8S-
Molecular Mass:
432.43 g/mol
Names and Synonyms:
Berberine, Sulfate
Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-, sulfate (2:1)
Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-, sulfate (2:1)
Berberine, sulfate
Neutral berberine sulfate
Berberine sulfate (2:1)
Identifiers:
SMILES:
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.O=S(=O)([O-])[O-]
InChI:
InChI=1S/C20H18NO4.H2O4S/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;1-5(2,3)4/h3-4,7-10H,5-6,11H2,1-2H3;(H2,1,2,3,4)/q+1;/p-2
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 | 432.43 g/mol | CAS Common Chemistry |
| 432.4300000000002 g/mol | RDKit | |
| 432.0758611159098 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])[O-].O(C=1C=CC2=CC=3C4=CC=5OCOC5C=C4CC[N+]3C=C2C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H18NO4.H2O4S/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;1-5(2,3)4/h3-4,7-10H,5-6,11H2,1-2H3;(H2,1,2,3,4)/q+1;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=JISRTQBQFQMSLG-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Berberine, sulfate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 121.06 Ų | RDKit |
| LogP | 1.7583 | RDKit |
| Molar Refractivity | 102.98460000000004 | RDKit |
