HRID134662

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID3776

Isopropanol

C3H8O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID59452969

未命名化合物

HCID59860283

未命名化合物

PRODUCTS

产物

HCID59452693

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-c39c4996a4494b988603bea4bc5b0149
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][O:35][c:36]1[c:37]([NH2:38])[cH:39][cH:40][c:41]([N:43]2[CH2:44][CH2:45][CH:46]([N:49]3[CH2:50][CH2:51][N:52]([CH2:55][CH2:56][S:57](=[O:58])(=[O:59])[CH3:60])[CH2:53][CH2:54]3)[CH2:47][CH2:48]2)[cH:42]1.[CH:72]([OH:73])([CH3:74])[CH3:75].[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:61]1([CH3:62])[cH:63][cH:64][c:65]([S:66]([OH:67])(=[O:68])=[O:69])[cH:70][cH:71]1>>[c:2]1([NH:38][c:37]2[c:36]([O:35][CH3:34])[cH:42][c:41]([N:43]3[CH2:44][CH2:45][CH:46]([N:49]4[CH2:50][CH2:51][N:52]([CH2:55][CH2:56][S:57](=[O:58])(=[O:59])[CH3:60])[CH2:53][CH2:54]4)[CH2:47][CH2:48]3)[cH:40][cH:39]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