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Hirsuteine
CAS: 35467-43-7 | C22H26N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35467-43-7
Molecular Formula:
C22H26N2O3
Molecular Mass:
366.46 g/mol
Names and Synonyms:
Hirsuteine
Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-α-(methoxymethylene)-, methyl ester, (αE,2S,3R,12bR)-
Corynan-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-, methyl ester, (3β,16E)-
Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-α-(methoxymethylene)-, methyl ester, [2S-[2α(E),3β,12bα]]-
Hirsuteine
Δ18-Hirsutine
18,19-Didehydrohirsutine
3-Epicorynantheine
Identifiers:
SMILES:
C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=COC)C(=O)OC
InChI:
InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20+/m0/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 | 366.46 g/mol | CAS Common Chemistry |
| 366.4610000000002 g/mol | RDKit | |
| 366.1943426919999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hirsuteine | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(=COC)C1CC2C=3NC=4C=CC=CC4C3CCN2CC1C=C | CAS Common Chemistry |
| InChI | InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TZUGIFAYWNNSAO-AZQGJTAVSA-N | CAS Common Chemistry |
| Name | Hirsuteine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.56 Ų | RDKit |
| LogP | 3.592500000000002 | RDKit |
| Molar Refractivity | 105.21870000000006 | RDKit |
