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Corydaline
CAS: 518-69-4 | C22H27NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
518-69-4
Molecular Formula:
C22H27NO4
Molecular Mass:
369.46 g/mol
Names and Synonyms:
Corydaline
6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, (13S,13aR)-
Corydaline
13aβ-Berbine, 2,3,9,10-tetramethoxy-13α-methyl-
6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, (13S-trans)-
(13S,13aR)-5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-13-methyl-6H-dibenzo[a,g]quinolizine
Corydaline, (+)-
Corydalin
d-Corydaline
(+)-Corydaline
7,8,13,13α-Tetrahydrocorydaline
NSC 406036
(13S,13AR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Identifiers:
SMILES:
COc1cc2c(cc1OC)[C@H]1[C@@H](C)c3ccc(OC)c(OC)c3CN1CC2
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
Key Properties
Melting Point
135-136 °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 | 369.46 g/mol | CAS Common Chemistry |
| 369.4610000000002 g/mol | RDKit | |
| 369.19400834400005 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 |
| 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 |
| LogP | 3.9375000000000027 | RDKit |
| Molar Refractivity | 104.36200000000007 | RDKit |
