ECG
概要
| 表記: | 3-HYDROXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER |
| 別名: | ECGONINE METHYL ESTER |
| 組成式: | C10 H17 N O3 |
| 電荷: | 0 |
| 化学式量: | 199.247 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate |
| OpenEye OEToolkits | 1.5.0 | methyl (1S,3S,4R,5R,8S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C(OC)C2C1N(C)C(CC1)CC2O |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)[C@H]1[C@@H](O)C[C@@H]2CC[C@H]1N2C |
| SMILES | CACTVS | 3.341 | COC(=O)[CH]1[CH](O)C[CH]2CC[CH]1N2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN1C2CCC1C(C(C2)O)C(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1 |
| InChIKey | InChI | 1.03 | QIQNNBXHAYSQRY-UYXSQOIJSA-N |
