8RP
概要
| 表記: | 1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethan-1-one |
| 組成式: | C13 H17 N O3 |
| 電荷: | 0 |
| 化学式量: | 235.279 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-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethan-1-one |
| OpenEye OEToolkits | 2.0.6 | 1-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethanone |
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 | N2(C(C)=O)CCc1cc(c(cc1C2)OC)OC |
| InChI | InChI | 1.03 | InChI=1S/C13H17NO3/c1-9(15)14-5-4-10-6-12(16-2)13(17-3)7-11(10)8-14/h6-7H,4-5,8H2,1-3H3 |
| InChIKey | InChI | 1.03 | OZIRLMGKOFMCJS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2CCN(Cc2cc1OC)C(C)=O |
| SMILES | CACTVS | 3.385 | COc1cc2CCN(Cc2cc1OC)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CCc2cc(c(cc2C1)OC)OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CCc2cc(c(cc2C1)OC)OC |
