HRID679590

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID12233

3,3-Dimethyl-1-butanol

C6H14O

结构：Cc1nc(NC(=O)Cc2cccc3[nH]ncc23)sc1C(=O)NC(CNC(=O)c1cccs1)C(=O)O

HCID75602336

未命名化合物

PRODUCTS

生成物

结构：Cc1nc(NC(=O)Cc2cccc3[nH]ncc23)sc1C(=O)NC(CNC(=O)c1cccs1)C(=O)OCCC(C)(C)C

HCID88897978

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8af851d1876e47fcbe1f3261d633cb3e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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