HRID172631

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID185647

1,1,2-Trifluoroethan-1-ol

C2H3F3O

HCID59452722

未命名化合物

HCID59452969

未命名化合物

PRODUCTS

产物

HCID59452863

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-4eba3397079542aab53fca3356d29007
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应SMILES

[CH3:34][c:35]1[c:36]([N:45]2[CH2:46][CH2:47][N:48]([CH2:51][CH2:52][S:53](=[O:54])(=[O:55])[CH3:56])[CH2:49][CH2:50]2)[cH:37][c:38]([O:42][CH2:43][CH3:44])[c:39]([NH2:41])[cH:40]1.[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][c:19]([C:20](=[O:21])[NH:22][c:23]4[c:24]([F:30])[cH:25][cH:26][cH:27][c:28]4[F:29])[cH:31][cH:32][cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1.[F:68][CH2:69][C:70]([F:71])([F:72])[OH:73].[c:57]1([CH3:58])[cH:59][cH:60][c:61]([S:62]([OH:63])(=[O:64])=[O:65])[cH:66][cH:67]1>>[c:2]1([NH:41][c:39]2[c:38]([O:42][CH2:43][CH3:44])[cH:37][c:36]([N:45]3[CH2:46][CH2:47][N:48]([CH2:51][CH2:52][S:53](=[O:54])(=[O:55])[CH3:56])[CH2:49][CH2:50]3)[c:35]([CH3:34])[cH:40]2)[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][c:19]([C:20](=[O:21])[NH:22][c:23]4[c:24]([F:30])[cH:25][cH:26][cH:27][c:28]4[F:29])[cH:31][cH:32][cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1