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Molecule
(±)-Tetrahydropalmatine
CAS: 2934-97-6 · C21H25NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2934-97-6
- Molecular Formula
- C21H25NO4
- Molecular Mass
- 355.43 g/mol
Identifiers
CAS Registry Number
2934-97-6
SMILES
COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2
InChI Key
AEQDJSLRWYMAQI-UHFFFAOYSA-N
InChI
InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3
Names and Synonyms
- (±)-Tetrahydropalmatine Synonym
- 6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy- Synonym
- Berbine, 2,3,9,10-tetramethoxy-, (±)- Synonym
- 6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (±)- Synonym
- DL-Berbine, 2,3,9,10-tetramethoxy- Synonym
- 5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo[a,g]quinolizine Synonym
- dl-Tetrahydropalmatine Synonym
- (±)-Tetrahydropalmatine Synonym
- DL-Tetrahydropalmatine Synonym
- (±)-Corydalis B Synonym
- (R,S)-Tetrahydropalmatine Synonym
- Tetrahydropalmatine Synonym
- THP Synonym
- 2,3,9,10-Tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline Synonym
- 2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.43 g/mol | CAS Common Chemistry |
| 355.4340000000002 g/mol | RDKit | |
| 355.434 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C2C(=C1OC)CN3CCC4=CC(OC)=C(OC)C=C4C3C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AEQDJSLRWYMAQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | (±)-Tetrahydropalmatine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.160000000000004 Ų | RDKit |
| 40.16 Ų | RDKit | |
| 39.93 Ų | chempirical lib | |
| LogP | 3.376500000000002 | RDKit |
| 3.3765 | RDKit | |
| Molar Refractivity | 99.65100000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 355.17835828000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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.
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MW = 355.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H25NO4.
