查数据/反应详情

HRID2133973

反应详情

EQUATION

反应方程式

HRID 2133973 的结构方程式

REACTANTS

反应物

3

结构：CC(=O)O

Acetic Acid

C2H4O2

结构：Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1

Celecoxib

C17H14F3N3O2S

结构：CC(=O)Cl

Acetyl chloride

C2H3ClO

PRODUCTS

生成物

1

结构：CC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-616205a8b8c745ae96f6aed27cc43748
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

[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[cH:9][c:10]([C:23]([F:24])([F:25])[F:26])[n:11][n:12]2-[c:13]2[cH:14][cH:15][c:16]([S:19]([NH2:20])(=[O:21])=[O:22])[cH:17][cH:18]2)[cH:6][cH:7]1.[CH3:27][C:28]([OH:29])=[O:30].[CH3:31][C:32](=[O:33])[Cl:34]>>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[cH:9][c:10]([C:23]([F:24])([F:25])[F:26])[n:11][n:12]2-[c:13]2[cH:14][cH:15][c:16]([S:19]([NH:20][C:28]([CH3:27])=[O:29])(=[O:21])=[O:22])[cH:17][cH:18]2)[cH:6][cH:7]1

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