HRID2155811

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

结构：CCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1N

HCID59452722

未命名化合物

结构：CC(C)Oc1ccc(-c2nc3ccccn3c2-c2ccnc(Cl)n2)cc1C(=O)Nc1c(F)cccc1F

HCID59452852

未命名化合物

PRODUCTS

生成物

结构：CCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2c(-c3ccc(OC(C)C)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1

HCID59452933

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cfbd18dc5cfd42908919c4efccc6ff5e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH3:38][c:39]1[c:40]([N:49]2[CH2:50][CH2:51][N:52]([CH2:55][CH2:56][S:57](=[O:58])(=[O:59])[CH3:60])[CH2:53][CH2:54]2)[cH:41][c:42]([O:46][CH2:47][CH3:48])[c:43]([NH2:45])[cH:44]1.[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][cH:19][c:20]([O:34][CH:35]([CH3:36])[CH3:37])[c:21]([C:22](=[O:23])[NH:24][c:25]4[c:26]([F:32])[cH:27][cH:28][cH:29][c:30]4[F:31])[cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1.[F:72][CH2:73][C:74]([F:75])([F:76])[OH:77].[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:45][c:43]2[c:42]([O:46][CH2:47][CH3:48])[cH:41][c:40]([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)[c:39]([CH3:38])[cH:44]2)[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][cH:19][c:20]([O:34][CH:35]([CH3:36])[CH3:37])[c:21]([C:22](=[O:23])[NH:24][c:25]4[c:26]([F:32])[cH:27][cH:28][cH:29][c:30]4[F:31])[cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1