HRID168700

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID59452603

未命名化合物

HCID59452969

未命名化合物

PRODUCTS

产物

HCID59452950

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-581e91b8317c4a8d8d1d0f300bb3f63a
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:44]2[CH2:45][CH2:46][CH:47]([N:50]3[CH2:51][CH2:52][N:53]([S:56](=[O:57])(=[O:58])[CH3:59])[CH2:54][CH2:55]3)[CH2:48][CH2:49]2)[cH:37][c:38]([O:42][CH3:43])[c:39]([NH2:40])[cH:41]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.[c:60]1([CH3:61])[cH:62][cH:63][c:64]([S:65]([OH:66])(=[O:67])=[O:68])[cH:69][cH:70]1>>[c:2]1([NH:40][c:39]2[c:38]([O:42][CH3:43])[cH:37][c:36]([N:44]3[CH2:45][CH2:46][CH:47]([N:50]4[CH2:51][CH2:52][N:53]([S:56](=[O:57])(=[O:58])[CH3:59])[CH2:54][CH2:55]4)[CH2:48][CH2:49]3)[c:35]([CH3:34])[cH:41]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