8GO
概要
| 表記: | (2R,4S)-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one |
| 組成式: | C21 H28 N2 O3 |
| 電荷: | 0 |
| 化学式量: | 356.459 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S})-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C21H28N2O3/c1-6-23-19-16(8-7-14(4)22-19)18-17(20(23)25)15(11-13(2)3)12-21(5,26-18)9-10-24/h7-8,11,15,24H,6,9-10,12H2,1-5H3/t15-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | IOKJCBWLGAJZFW-VFNWGFHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1C(=O)C2=C(O[C@@](C)(CCO)C[C@H]2C=C(C)C)c3ccc(C)nc13 |
| SMILES | CACTVS | 3.385 | CCN1C(=O)C2=C(O[C](C)(CCO)C[CH]2C=C(C)C)c3ccc(C)nc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1c2c(ccc(n2)C)C3=C(C1=O)[C@@H](C[C@](O3)(C)CCO)C=C(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1c2c(ccc(n2)C)C3=C(C1=O)C(CC(O3)(C)CCO)C=C(C)C |
