874
概要
| 表記: | (2,4-Dihydroxy-3-(hydroxymethyl)-5-isopropylphenyl)(isoindolin-2-yl)methanone |
| 別名: | (1,3-dihydro-2H-isoindol-2-yl)[2,4-dihydroxy-3-(hydroxymethyl)-5-(propan-2-yl)phenyl]methanone |
| 組成式: | C19 H21 N O4 |
| 電荷: | 0 |
| 化学式量: | 327.374 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 | (1,3-dihydro-2H-isoindol-2-yl)[2,4-dihydroxy-3-(hydroxymethyl)-5-(propan-2-yl)phenyl]methanone |
| OpenEye OEToolkits | 2.0.6 | 1,3-dihydroisoindol-2-yl-[3-(hydroxymethyl)-2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]methanone |
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 | C1N(Cc2c1cccc2)C(c3cc(c(c(c3O)CO)O)C(C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H21NO4/c1-11(2)14-7-15(18(23)16(10-21)17(14)22)19(24)20-8-12-5-3-4-6-13(12)9-20/h3-7,11,21-23H,8-10H2,1-2H3 |
| InChIKey | InChI | 1.03 | IODZYBOPABZETN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cc(c(O)c(CO)c1O)C(=O)N2Cc3ccccc3C2 |
| SMILES | CACTVS | 3.385 | CC(C)c1cc(c(O)c(CO)c1O)C(=O)N2Cc3ccccc3C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)c1cc(c(c(c1O)CO)O)C(=O)N2Cc3ccccc3C2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)c1cc(c(c(c1O)CO)O)C(=O)N2Cc3ccccc3C2 |
