HRID184937

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID243

Benzoic acid

C7H6O2

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID8857

Ethyl acetate

C4H8O2

HCID656472

未命名化合物

HCID19365132

未命名化合物

PRODUCTS

生成物

HCID243

Benzoic acid

C7H6O2

HCID19365132

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e01696c482e5440297a1c63290a05711
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[CH3:48][CH2:49][O:50][C:51](=[O:52])[CH3:53].[Na+:34].[OH-:33].[OH:39][C:40](=[O:41])[c:42]1[cH:43][cH:44][cH:45][cH:46][cH:47]1.[SH:35](=[O:36])(=[O:37])[O-:38].[c:12]1([CH2:18][C:19]2=[N:20][O:21][CH:22]([CH:24]([CH2:25][c:26]3[cH:27][cH:28][cH:29][cH:30][cH:31]3)[NH2:32])[CH2:23]2)[cH:13][cH:14][cH:15][cH:16][cH:17]1.[c:1]1([CH3:2])[cH:3][cH:4][c:5]([S:6]([OH:7])(=[O:8])=[O:9])[cH:10][cH:11]1>>[O:39]=[C:40]([OH:41])[c:42]1[cH:43][cH:44][cH:45][cH:46][cH:47]1.[c:12]1([CH2:18][C:19]2=[N:20][O:21][CH:22]([CH:24]([CH2:25][c:26]3[cH:27][cH:28][cH:29][cH:30][cH:31]3)[NH2:32])[CH2:23]2)[cH:13][cH:14][cH:15][cH:16][cH:17]1