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Tetrahydroalstonine
CAS: 6474-90-4 | C21H24N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6474-90-4
Molecular Formula:
C21H24N2O3
Molecular Mass:
352.43 g/mol
Names and Synonyms:
Tetrahydroalstonine
Tetrahydroalstonine
Alstonine, 3,4,5,6-tetrahydro-, (3α)-
(-)-Tetrahydroalstonine
Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19α,20α)-
Alstonine, 3,4,5,6-tetrahydro-
(3α)-3,4,5,6-Tetrahydroalstonine
4H-Indolo[2,3-a]pyrano[3,4-g]quinolizine-1-carboxylic acid, 4a,5,7,8,13,13b,14,14a-octahydro-4-methyl-, methyl ester, (4S,4aS,13bS,14aS)-
NSC 72115
Identifiers:
SMILES:
COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
InChI:
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1
Key Properties
Melting Point
230-231 °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 | 352.43 g/mol | CAS Common Chemistry |
| 352.434 g/mol | RDKit | |
| 352.178692628 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=COC(C)C2CN3CCC=4C=5C=CC=CC5NC4C3CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GRTOGORTSDXSFK-DLLGKBFGSA-N | CAS Common Chemistry |
| Melting Point | 230-231 °C | CAS Common Chemistry |
| Name | Tetrahydroalstonine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.56 Ų | RDKit |
| LogP | 3.1788000000000016 | RDKit |
| Molar Refractivity | 98.55970000000005 | RDKit |
