HRID189191

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID7672

Phenyl isocyanate

C7H5NO

结构：O=C(NS(=O)(=O)N(Cc1ccccc1)CC1CCC(CO)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

HCID22574483

未命名化合物

PRODUCTS

生成物

结构：O=C(Nc1ccccc1)OCC1CCC(CN(Cc2ccccc2)S(=O)(=O)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1

HCID22574466

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2c2637155cbb4f0d9003510ced971746
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[N:8]([S:9](=[O:10])(=[O:11])[NH:12][C:13]([c:14]1[cH:15][c:16]([C:24]([F:25])([F:26])[F:27])[cH:17][c:18]([C:20]([F:21])([F:22])[F:23])[cH:19]1)=[O:28])[CH2:29][CH:30]1[CH2:31][CH2:32][CH:33]([CH2:36][OH:37])[CH2:34][CH2:35]1.[CH3:47][C:48]#[N:49].[O:38]=[C:39]=[N:40][c:41]1[cH:42][cH:43][cH:44][cH:45][cH:46]1.[OH2:50]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[N:8]([S:9](=[O:10])(=[O:11])[NH:12][C:13]([c:14]1[cH:15][c:16]([C:24]([F:25])([F:26])[F:27])[cH:17][c:18]([C:20]([F:21])([F:22])[F:23])[cH:19]1)=[O:28])[CH2:29][CH:30]1[CH2:31][CH2:32][CH:33]([CH2:36][O:37][C:39](=[O:38])[NH:40][c:41]2[cH:42][cH:43][cH:44][cH:45][cH:46]2)[CH2:34][CH2:35]1