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Molecule
Nuciferine
CAS: 475-83-2 · C19H21NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 475-83-2
- Molecular Formula
- C19H21NO2
- Molecular Mass
- 295.38 g/mol
Identifiers
CAS Registry Number
475-83-2
SMILES
COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2
InChI Key
ORJVQPIHKOARKV-OAHLLOKOSA-N
InChI
InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1
Names and Synonyms
- Nuciferine Synonym
- 4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (6aR)- Synonym
- 6aβ-Aporphine, 1,2-dimethoxy- Synonym
- Nuciferine Synonym
- 4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (R)- Synonym
- (6aR)-5,6,6a,7-Tetrahydro-1,2-dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline Synonym
- l-Nuciferine Synonym
- (-)-Nuciferine Synonym
- (R)-1,2-Dimethoxyaporphine Synonym
- Nuciferin Synonym
- D-(-)-Nuciferine Synonym
- 1,2-Dimethoxy-6aβ-aporphine Synonym
- Sanjoinine E Synonym
- (R)-Nuciferine Synonym
- VLT 049 Synonym
- (6AR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.38 g/mol | CAS Common Chemistry |
| 295.3820000000001 g/mol | RDKit | |
| 295.382 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nuciferine | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=C2C3=C(C1OC)C4=CC=CC=C4CC3N(C)CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ORJVQPIHKOARKV-OAHLLOKOSA-N | CAS Common Chemistry |
| Melting Point | 162.5-163.5 °C | CAS Common Chemistry |
| Name | (-)-Nuciferine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 21.700000000000003 Ų | RDKit |
| 21.7 Ų | RDKit | |
| 21.47 Ų | chempirical lib | |
| LogP | 3.4559000000000015 | RDKit |
| 3.4559 | RDKit | |
| 3.6 | chempirical lib | |
| Molar Refractivity | 87.76100000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 295.15722891200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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.
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MW = 295.38 g/mol. Edit any field — others recompute live.
