HRID86346

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID260

Hydrogen Bromide

BrH

HCID769

Bicarbonate Ion

CHO3-

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

2 次

HCID946

Nitrite ion

NO2-

HCID962

Water

H2O

HCID8821

Ethyl acrylate

C5H8O2

结构：COc1ccc(N)cc1C(=O)NCc1ccc(C(F)(F)F)cc1

HCID10903424

5-amino-2-methoxy-N-(4-trifluoromethylbenzyl)benzamide

C16H15F3N2O2

PRODUCTS

生成物

结构：CCOC(=O)C(Br)Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1

HCID10874612

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b7e35a6337854e06ae82d7da3991c974
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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