Back to Search
Canadine
CAS: 522-97-4 | C20H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
522-97-4
Molecular Formula:
C20H21NO4
Molecular Mass:
339.39 g/mol
Names and Synonyms:
Canadine
6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine, 5,8,13,13a-tetrahydro-9,10-dimethoxy-
Berbine, 9,10-dimethoxy-2,3-(methylenedioxy)-
Berberine, 9-deoxy-16,17-dihydro-
5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine
Berberine, tetrahydro-
Tetrahydroberberine
Xanthopuccine
Canadine
Tetrahydroumbellatine
(±)-Canadine
(±)-Tetrahydroberberine
dl-Tetrahydroberberine
dl-Canadine
NSC 36351
NSC 94918
Tetrahydroberineper
Identifiers:
SMILES:
COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4
InChI:
InChI=1S/C20H21NO4/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/h3-4,8-9,16H,5-7,10-11H2,1-2H3
Key Properties
Melting Point
166.5 °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 | 339.39 g/mol | CAS Common Chemistry |
| 339.3910000000001 g/mol | RDKit | |
| 339.147058152 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Canadine | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C2C(=C1OC)CN3CCC4=CC=5OCOC5C=C4C3C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H21NO4/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/h3-4,8-9,16H,5-7,10-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VZTUIEROBZXUFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166.5 °C | CAS Common Chemistry |
| Name | (±)-Tetrahydroberberine | CAS Common Chemistry |
| Canadine | CAS Common Chemistry | |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.160000000000004 Ų | RDKit |
| LogP | 3.088000000000002 | RDKit |
| Molar Refractivity | 92.67000000000006 | RDKit |
