QI9
Summary
| Name: | Quinine |
| Synonyms: | (3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol |
| Formula: | C20 H24 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 324.417 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol |
| OpenEye OEToolkits | 1.9.2 | (R)-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(/C=C)C3)cc4)C |
| InChI | InChI | 1.03 | InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | LOUPRKONTZGTKE-WZBLMQSHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1 |
| SMILES | CACTVS | 3.385 | COc1ccc2nccc([CH](O)[CH]3C[CH]4CC[N]3C[CH]4C=C)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | COc1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O |
