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Molecule
(-)-Neferine
CAS: 2292-16-2 · C38H44N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2292-16-2
- Molecular Formula
- C38H44N2O6
- Molecular Mass
- 624.78 g/mol
Identifiers
CAS Registry Number
2292-16-2
SMILES
COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@H]5c6cc(OC)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1
InChI Key
MIBATSHDJRIUJK-ZWXJPIIXSA-N
InChI
InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32+/m1/s1
Names and Synonyms
- (-)-Neferine Common Name
- Phenol, 4-[[(1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[[(1R)-1,2,3,4-tetrahydro-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-7-isoquinolinyl]oxy]- Synonym
- Neferine Synonym
- 4-[[(1S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[[(1R)-1,2,3,4-tetrahydro-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-7-isoquinolinyl]oxy]phenol Synonym
- Neferin Synonym
- 4′′-O-Methylliensinine Synonym
- Methylliensinine Synonym
- (-)-Neferine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 624.78 g/mol | CAS Common Chemistry |
| 624.7780000000001 g/mol | RDKit | |
| 624.778 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1OC=2C=C3C(=CC2OC)CCN(C)C3CC4=CC=C(OC)C=C4)CC5C6=CC(OC)=C(OC)C=C6CCN5C | CAS Common Chemistry |
| InChI | InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MIBATSHDJRIUJK-ZWXJPIIXSA-N | CAS Common Chemistry |
| Melting Point | 59-61 °C | CAS Common Chemistry |
| Name | (-)-Neferine | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 72.86 Ų | RDKit |
| 72.4 Ų | chempirical lib | |
| LogP | 6.762300000000009 | RDKit |
| 6.7623 | RDKit | |
| 6.86 | chempirical lib | |
| Molar Refractivity | 179.27279999999948 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 624.3199371279999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 624.78 g/mol. Edit any field — others recompute live.
