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Molecule
Corydaline
CAS: 518-69-4 · C22H27NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 518-69-4
- Molecular Formula
- C22H27NO4
- Molecular Mass
- 369.46 g/mol
Identifiers
CAS Registry Number
518-69-4
SMILES
COc1cc2c(cc1OC)[C@H]1[C@@H](C)c3ccc(OC)c(OC)c3CN1CC2
InChI Key
VRSRXLJTYQVOHC-YEJXKQKISA-N
InChI
InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1
Names and Synonyms
- Corydaline Common Name
- 6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, (13S,13aR)- Synonym
- Corydaline Synonym
- 13aβ-Berbine, 2,3,9,10-tetramethoxy-13α-methyl- Synonym
- 6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, (13S-trans)- Synonym
- (13S,13aR)-5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-13-methyl-6H-dibenzo[a,g]quinolizine Synonym
- Corydaline, (+)- Synonym
- Corydalin Synonym
- d-Corydaline Synonym
- (+)-Corydaline Synonym
- 7,8,13,13α-Tetrahydrocorydaline Synonym
- NSC 406036 Synonym
- (13S,13AR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.46 g/mol | CAS Common Chemistry |
| 369.4610000000002 g/mol | RDKit | |
| 369.461 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Corydaline | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C2C(=C1OC)CN3CCC4=CC(OC)=C(OC)C=C4C3C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VRSRXLJTYQVOHC-YEJXKQKISA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Name | (+)-Corydaline | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 3.9375000000000027 | RDKit |
| 3.9375 | RDKit | |
| 4.19 | chempirical lib | |
| Molar Refractivity | 104.36200000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 369.19400834400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 369.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H27NO4.
