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Sinomenine
CAS: 115-53-7 | C19H23NO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
115-53-7
Molecular Formula:
C19H23NO4
Molecular Mass:
329.40 g/mol
Names and Synonyms:
Sinomenine
Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, (9α,13α,14α)-
Sinomenine
9α,13α,14α-Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-
(9α,13α,14α)-7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-one
Cucoline
Kukoline
Sinomenin
Identifiers:
SMILES:
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O
InChI:
InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1
Key Properties
Melting Point
162 °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 | 329.40 g/mol | CAS Common Chemistry |
| 329.39600000000013 g/mol | RDKit | |
| 329.162708216 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC)=CC2C3N(C)CCC2(C4=C(O)C(OC)=CC=C4C3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=INYYVPJSBIVGPH-QHRIQVFBSA-N | CAS Common Chemistry |
| Melting Point | 162 °C | CAS Common Chemistry |
| Name | Sinomenine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.0 Ų | RDKit |
| LogP | 2.0180999999999996 | RDKit |
| Molar Refractivity | 89.28180000000005 | RDKit |
