HRID1145023

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric acid

C6H8O7

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

2 次

HCID1140

Toluene

C7H8

HCID19660

Carbonate

CO3-2

HCID75452

4-Methoxybenzylamine

C8H11NO

HCID11369266

1-(5-Bromo-2-fluorophenyl)-2,2,2-trifluoroethanone

C8H3BrF4O

PRODUCTS

生成物

结构：COc1ccc(CNc2ccc(Br)cc2C(=O)C(F)(F)F)cc1

HCID44549799

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-28ea5112c0f24ede8fe3c0df19c0e384
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[Br:1][c:2]1[cH:3][cH:4][c:5]([F:14])[c:6]([C:8]([C:9]([F:10])([F:11])[F:12])=[O:13])[cH:7]1.[C:15](=[O:16])([O-:17])[O-:18].[C:32]([OH:33])(=[O:34])[CH2:35][C:36]([CH2:37][C:38]([OH:39])=[O:40])([C:41]([OH:42])=[O:43])[OH:44].[CH3:21][O:22][c:23]1[cH:24][cH:25][c:26]([CH2:27][NH2:28])[cH:29][cH:30]1.[CH3:45][c:46]1[cH:47][cH:48][cH:49][cH:50][cH:51]1.[K+:19].[K+:20].[OH2:31].[OH2:52]>>[Br:1][c:2]1[cH:3][cH:4][c:5]([NH:28][CH2:27][c:26]2[cH:25][cH:24][c:23]([O:22][CH3:21])[cH:30][cH:29]2)[c:6]([C:8]([C:9]([F:10])([F:11])[F:12])=[O:13])[cH:7]1