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Rel-(4Ar,8Ar)-4A,5,9,10,11,12-Hexahydro-3-Methoxy-11-Methyl-6H-Benzofuro[3A,3,2-Ef][2]Benzazepin-6-One
CAS: 1668-86-6 | C17H19NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1668-86-6
Molecular Formula:
C17H19NO3
Molecular Mass:
285.34 g/mol
Names and Synonyms:
Rel-(4Ar,8Ar)-4A,5,9,10,11,12-Hexahydro-3-Methoxy-11-Methyl-6H-Benzofuro[3A,3,2-Ef][2]Benzazepin-6-One
6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-one, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aR,8aR)-rel-
Narwedine, (±)-
Galanthamine, 3-deoxy-3-oxo-, (±)-
rel-(4aR,8aR)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-one
dl-Narwedine
(±)-Narwedine
Identifiers:
SMILES:
COc1ccc2c3c1O[C@H]1CC(=O)C=C[C@@]31CCN(C)C2
InChI:
InChI=1/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/s2
Key Properties
Melting Point
198-199 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.34 g/mol | CAS Common Chemistry |
| 285.343 g/mol | RDKit | |
| 285.136493468 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC23C4=C(OC2C1)C(OC)=CC=C4CN(C)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=QENVUHCAYXAROT-GCMOIQJANA-N | CAS Common Chemistry |
| Melting Point | 198-199 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | rel-(4aR,8aR)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-one | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.77 Ų | RDKit |
| LogP | 2.0585 | RDKit |
| Molar Refractivity | 78.80300000000003 | RDKit |
