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Gelsenicine
CAS: 82354-38-9 | C19H22N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82354-38-9
Molecular Formula:
C19H22N2O3
Molecular Mass:
326.40 g/mol
Names and Synonyms:
Gelsenicine
Spiro[3H-indole-3,7′(6′H)-[3,6]methano[3H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2′-ethyl-3′a,4′,8′,8′a-tetrahydro-1-methoxy-, (3S,3′R,3′aS,6′R,8′aS)-
Gelsedine, 4,20-didehydro-
(3S,3′R,3′aS,6′R,8′aS)-2′-Ethyl-3′a,4′,8′,8′a-tetrahydro-1-methoxyspiro[3H-indole-3,7′(6′H)-[3,6]methano[3H]oxepino[4,3-b]pyrrol]-2(1H)-one
Humantenmine
Spiro[3H-indole-3,7′(6′H)-[3,6]methano[3H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2′-ethyl-3′a,4′,8′,8′a-tetrahydro-9′-hydroxy-1-methoxy-, [3′R-(3′α,3′aβ,6′α,7′α,8′aβ)]-
4,20-Dehydrogelsedine
Gelsenicine
Kumantenmine
(-)-Gelsenicine
Identifiers:
SMILES:
CCC1=N[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3
InChI:
InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1
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 | 326.40 g/mol | CAS Common Chemistry |
| 326.3960000000001 g/mol | RDKit | |
| 326.16304256399997 g/mol | RDKit | |
| Canonical SMILES | O=C1N(OC)C=2C=CC=CC2C13CC4N=C(CC)C5CC3OCC45 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BIGABVPVCRHEES-NWPJSNQLSA-N | CAS Common Chemistry |
| Name | Gelsenicine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.13000000000001 Ų | RDKit |
| LogP | 2.4906000000000006 | RDKit |
| Molar Refractivity | 90.08300000000004 | RDKit |
