HRID2322695

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID67560

2-(Trifluoromethyl)-1H-benzimidazole

C8H5F3N2

结构：CC(C)(O)C1CCN(Cc2ccc3nc(Cl)nc(N4CCOCC4)c3n2)CC1

HCID58404970

未命名化合物

PRODUCTS

生成物

结构：CC(C)(O)C1CCN(Cc2ccc3nc(-n4c(C(F)(F)F)nc5ccccc54)nc(N4CCOCC4)c3n2)CC1

HCID53379129

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6f39685d56c54ec490e6b2dead3bbc7a
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

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