HRID125575

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID123057

1-(Bromomethyl)-2-(trifluoromethyl)benzene

C8H6BrF3

结构：CC1CCC(N(CCOCc2ccccc2Cl)C(=O)Nc2ncc(SCC(C)(C)C(=O)O)s2)CC1

HCID24987101

未命名化合物

HCID57481429

未命名化合物

PRODUCTS

生成物

结构：CC1CCC(N(CCOCc2ccccc2C(F)(F)F)C(=O)Nc2ncc(SCC(C)(C)C(=O)O)s2)CC1

HCID24989311

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0203772d1a1b4f0b873fd0342aee6d1d
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

[CH2:36]([O:37][C:38](=[O:39])[C:40]([CH3:41])([CH3:42])[CH2:43][S:44][c:45]1[s:46][c:47]([NH2:48])[n:49][cH:50]1)[CH3:51].[Cl:1][c:2]1[c:3]([CH2:4][O:5][CH2:6][CH2:7][N:8]([C:9]([NH:10][c:11]2[s:12][c:13]([S:16][CH2:17][C:18]([C:19](=[O:20])[OH:21])([CH3:22])[CH3:23])[cH:14][n:15]2)=[O:24])[CH:25]2[CH2:26][CH2:27][CH:28]([CH3:31])[CH2:29][CH2:30]2)[cH:32][cH:33][cH:34][cH:35]1.[F:52][C:53]([c:54]1[cH:55][cH:56][cH:57][cH:58][c:59]1[CH2:60][Br:61])([F:62])[F:63]>>[c:2]1([C:53]([F:52])([F:62])[F:63])[c:3]([CH2:4][O:5][CH2:6][CH2:7][N:8]([C:9]([NH:10][c:11]2[s:12][c:13]([S:16][CH2:17][C:18]([C:19](=[O:20])[OH:21])([CH3:22])[CH3:23])[cH:14][n:15]2)=[O:24])[CH:25]2[CH2:26][CH2:27][CH:28]([CH3:31])[CH2:29][CH2:30]2)[cH:32][cH:33][cH:34][cH:35]1