H8G
概要
| 表記: | N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea |
| 別名: | lisuride |
| 組成式: | C20 H26 N4 O |
| 電荷: | 0 |
| 化学式量: | 338.447 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 | N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea |
| OpenEye OEToolkits | 2.0.6 | 3-[(6~{a}~{R},9~{S})-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinolin-9-yl]-1,1-diethyl-urea |
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 | CCN(CC)C(=O)NC3C=C2c4cccc1c4c(cn1)CC2N(C)C3 |
| InChI | InChI | 1.03 | InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | BKRGVLQUQGGVSM-KBXCAEBGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |
| SMILES | CACTVS | 3.385 | CCN(CC)C(=O)N[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCN(CC)C(=O)N[C@@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCN(CC)C(=O)NC1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C |
