HRID1548052

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID3776

Isopropanol

C3H8O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID57688105

未命名化合物

结构：CC(=O)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O

HCID60206790

未命名化合物

PRODUCTS

生成物

结构：CC(=NNC(=O)c1ccc(C(=O)NC(C)C)s1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O

HCID76597848

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-699df08efea3453f8e058be1d6893ac6
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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