HRID103573

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID11086788

3-Bromo-5-(trifluoromethyl)benzoic acid

C8H4BrF3O2

结构：Cc1ccc(C2CN(C(=O)OC(C)(C)C)CCC2N)cc1F

HCID178423877

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc(C2CN(C(=O)OC(C)(C)C)CCC2NC(=O)c2cc(Br)cc(C(F)(F)F)c2)cc1F

HCID70999289

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-98d6ad4c9da84ddaa2687d52f80adfc5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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