A1AC8
概要
| 表記: | (3R)-1-benzylpiperidin-3-yl methyl (2R,3R,4R,5R,6S)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate |
| 組成式: | C28 H32 N3 O6 |
| 電荷: | 1 |
| 化学式量: | 506.57 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | {3-[(4R)-3-({[(3R)-1-benzylpiperidin-3-yl]oxy}carbonyl)-5-(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl}(hydroxy)oxoammonium |
| OpenEye OEToolkits | 2.0.7 | [3-[(4~{R})-3-methoxycarbonyl-2,6-dimethyl-5-[(3~{R})-1-(phenylmethyl)piperidin-3-yl]oxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-oxidanyl-oxidanylidene-azanium |
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 | 12.01 | O=[N+](O)c1cccc(c1)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC1CCCN(Cc2ccccc2)C1 |
| InChI | InChI | 1.06 | InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26H,8,13-14,16-17H2,1-3H3,(H-,29,32,33,34,35)/p+1/t23-,26-/m1/s1 |
| InChIKey | InChI | 1.06 | ZSDRHNUSGPVYDV-ZEQKJWHPSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)C1=C(C)NC(=C([C@@H]1c2cccc(c2)[N+](O)=O)C(=O)O[C@@H]3CCCN(C3)Cc4ccccc4)C |
| SMILES | CACTVS | 3.385 | COC(=O)C1=C(C)NC(=C([CH]1c2cccc(c2)[N+](O)=O)C(=O)O[CH]3CCCN(C3)Cc4ccccc4)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C([C@H](C(=C(N1)C)C(=O)O[C@@H]2CCCN(C2)Cc3ccccc3)c4cccc(c4)[N+](=O)O)C(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)Cc3ccccc3)c4cccc(c4)[N+](=O)O)C(=O)OC |
