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Koumine
CAS: 1358-76-5 | C20H22N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1358-76-5
Molecular Formula:
C20H22N2O
Molecular Mass:
306.41 g/mol
Names and Synonyms:
Koumine
6,4-(Epoxymethano)-3,11b-methano-11bH-pyrido[4,3-c]carbazole, 11c-ethenyl-1,2,3,4,4a,5,6,11c-octahydro-2-methyl-, (3S,4S,4aR,6R,11bS,11cS)-
Koumine
7,20(2H,19H)-Cyclovobasan, 1,2,18,19-tetradehydro-3,17-epoxy-, (3R,7α,20α)-
6,4-(Epoxymethano)-3,11b-methano-11bH-pyrido[4,3-c]carbazole, 7,20(2H,19H)-cyclovobasan deriv.
(3S,4S,4aR,6R,11bS,11cS)-11c-Ethenyl-1,2,3,4,4a,5,6,11c-octahydro-2-methyl-6,4-(epoxymethano)-3,11b-methano-11bH-pyrido[4,3-c]carbazole
Identifiers:
SMILES:
C=C[C@@]12CN(C)[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1
InChI:
InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17+,19-,20-/m0/s1
Key Properties
Melting Point
168 °C @ Solvent: Acetone
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 | 306.41 g/mol | CAS Common Chemistry |
| 306.40900000000005 g/mol | RDKit | |
| 306.17321332399996 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=CC=CC2C34C1C5OCC6C(N(C)CC3(C=C)C6C5)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17+,19-,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VTLYEMHGPMGUOT-SQMWYMQWSA-N | CAS Common Chemistry |
| Melting Point | 168 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | Koumine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.83 Ų | RDKit |
| LogP | 2.935500000000001 | RDKit |
| Molar Refractivity | 90.21700000000006 | RDKit |
