JDC
概要
| 表記: | (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
| 組成式: | C28 H39 N3 O3 |
| 電荷: | 0 |
| 化学式量: | 465.628 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 | (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
| OpenEye OEToolkits | 1.7.6 | (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidin-1-yl]-3-methyl-butan-2-yl]-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
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=C(NC(CN2CCC(c1cccc(O)c1)(C(C2)C)C)C(C)C)C4NCc3cc(O)ccc3C4 |
| InChI | InChI | 1.03 | InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1 |
| InChIKey | InChI | 1.03 | ZLVXBBHTMQJRSX-VMGNSXQWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3 |
| SMILES | CACTVS | 3.370 | CC(C)[CH](CN1CC[C](C)([CH](C)C1)c2cccc(O)c2)NC(=O)[CH]3Cc4ccc(O)cc4CN3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1CN(CC[C@@]1(C)c2cccc(c2)O)C[C@H](C(C)C)NC(=O)[C@H]3Cc4ccc(cc4CN3)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CN(CCC1(C)c2cccc(c2)O)CC(C(C)C)NC(=O)C3Cc4ccc(cc4CN3)O |
