HRID2330311

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID12081

Benzoic acid, 4-bromo-, methyl ester

C8H7BrO2

HCID178435104

未命名化合物

结构：CC(NC1=NC(=O)C(C)(c2ccc(C#N)cc2)S1)c1ccccc1C(F)(F)F

HCID178463620

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1ccc(C2(C)SC(NC(C)c3ccc(F)cc3)=NC2=O)cc1

HCID178497559

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-485a7c1ec3c040068c9f2983ec48bfd4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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