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Molecule
Huperzine B
CAS: 103548-82-9 · C16H20N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103548-82-9
- Molecular Formula
- C16H20N2O
- Molecular Mass
- 256.35 g/mol
Identifiers
CAS Registry Number
103548-82-9
SMILES
CC1=C[C@H]2Cc3nc(O)ccc3[C@]3(C1)NCCC[C@H]23
InChI Key
YYWGABLTRMRUIT-HWWQOWPSSA-N
InChI
InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
Names and Synonyms
- Huperzine B Synonym
- 1H-5,10b-Propeno-1,7-phenanthrolin-8(7H)-one, 2,3,4,4a,5,6-hexahydro-12-methyl-, (4aR,5R,10bR)- Synonym
- Lycodin-1(18H)-one, 8,15-didehydro- Synonym
- (4aR,5R,10bR)-2,3,4,4a,5,6-Hexahydro-12-methyl-1H-5,10b-propeno-1,7-phenanthrolin-8(7H)-one Synonym
- Huperzine B Synonym
- 8,15-Didehydro-1,18-dihydro-1-oxolycodine Synonym
- Fordimine Synonym
- 1H-5,10b-Propeno-1,7-phenanthrolin-8(7H)-one, 2,3,4,4a,5,6-hexahydro-12-methyl-, [4aR-(4aα,5α,10bα)]- Synonym
- (-)-Huperzine B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.35 g/mol | CAS Common Chemistry |
| 256.349 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2=C(N1)CC3C=C(C)CC42NCCCC34 | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YYWGABLTRMRUIT-HWWQOWPSSA-N | CAS Common Chemistry |
| Name | Huperzine B | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.150000000000006 Ų | RDKit |
| 45.15 Ų | RDKit | |
| 44.62 Ų | chempirical lib | |
| LogP | 2.5044000000000004 | RDKit |
| 2.5044 | RDKit | |
| Molar Refractivity | 73.87450000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 256.15756326 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 = 256.35 g/mol. Edit any field — others recompute live.
