HRID147932

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID7910

4-Methyl-2-pentanol

C6H14O

HCID55102782

未命名化合物

结构：CN1C(=O)C2(CC2)CN(C2CCCC2)c2nc(Cl)ncc21

HCID57969939

未命名化合物

PRODUCTS

生成物

结构：CCN1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC3(CC3)C(=O)N4C)c(F)c2)CC1

HCID68686234

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9e5abc034dbf463ca7d151284c4baa46
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH3:53][CH:54]([CH3:55])[CH2:56][CH:57]([OH:58])[CH3:59].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:13]([n:14]1)[N:12]([CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19]1)[CH2:11][C:8]1([C:7](=[O:20])[N:6]2[CH3:21])[CH2:9][CH2:10]1.[NH2:22][c:23]1[c:24]([F:40])[cH:25][c:26]([C:27](=[O:28])[NH:29][CH:30]2[CH2:31][CH2:32][N:33]([CH2:36][CH3:37])[CH2:34][CH2:35]2)[cH:38][cH:39]1.[OH2:41].[c:42]1([CH3:43])[cH:44][cH:45][c:46]([S:47]([OH:48])(=[O:49])=[O:50])[cH:51][cH:52]1>>[c:2]1([NH:22][c:23]2[c:24]([F:40])[cH:25][c:26]([C:27](=[O:28])[NH:29][CH:30]3[CH2:31][CH2:32][N:33]([CH2:36][CH3:37])[CH2:34][CH2:35]3)[cH:38][cH:39]2)[n:3][cH:4][c:5]2[c:13]([n:14]1)[N:12]([CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19]1)[CH2:11][C:8]1([C:7](=[O:20])[N:6]2[CH3:21])[CH2:9][CH2:10]1