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(-)-Neferine
CAS: 2292-16-2 | C38H44N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2292-16-2
Molecular Formula:
C38H44N2O6
Molecular Mass:
624.78 g/mol
Names and Synonyms:
(-)-Neferine
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]-
Neferine
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
Neferin
4′′-O-Methylliensinine
Methylliensinine
(-)-Neferine
Identifiers:
SMILES:
COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@H]5c6cc(OC)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1
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
Key Properties
Melting Point
59-61 °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 | 624.78 g/mol | CAS Common Chemistry |
| 624.7780000000001 g/mol | RDKit | |
| 624.3199371279999 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 |
| LogP | 6.762300000000009 | RDKit |
| Molar Refractivity | 179.27279999999948 | RDKit |
