HRID2318456

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1049

Pyridine

C5H5N

HCID7397

p-Toluenesulfonyl chloride

C7H7ClO2S

HCID8857

Ethyl acetate

C4H8O2

结构：Cc1ccc(-n2cc(CCO)nn2)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1Cl

HCID11712482

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc(S(=O)(=O)OCCc2cn(-c3ccc(C)c(C(=O)c4ccc(Nc5ccc(F)cc5F)cc4Cl)c3)nn2)cc1

HCID86605530

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7191dc02013a46fba7a74f804bfaf6b2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[CH3:34][c:35]1[cH:36][cH:37][c:38]([S:41](=[O:42])(=[O:43])[Cl:44])[cH:39][cH:40]1.[CH3:45][CH2:46][O:47][C:48]([CH3:49])=[O:50].[Cl:1][c:2]1[c:3]([C:17](=[O:18])[c:19]2[c:20]([CH3:33])[cH:21][cH:22][c:23](-[n:25]3[n:26][n:27][c:28]([CH2:30][CH2:31][OH:32])[cH:29]3)[cH:24]2)[cH:4][cH:5][c:6]([NH:8][c:9]2[c:10]([F:16])[cH:11][c:12]([F:15])[cH:13][cH:14]2)[cH:7]1.[OH2:51].[cH:52]1[cH:53][cH:54][n:55][cH:56][cH:57]1>>[Cl:1][c:2]1[c:3]([C:17](=[O:18])[c:19]2[c:20]([CH3:33])[cH:21][cH:22][c:23](-[n:25]3[n:26][n:27][c:28]([CH2:30][CH2:31][O:32][S:41]([c:38]4[cH:37][cH:36][c:35]([CH3:34])[cH:40][cH:39]4)(=[O:42])=[O:43])[cH:29]3)[cH:24]2)[cH:4][cH:5][c:6]([NH:8][c:9]2[c:10]([F:16])[cH:11][c:12]([F:15])[cH:13][cH:14]2)[cH:7]1