HRID152175

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID241

Benzene

C6H6

HCID260

Hydrogen Bromide

BrH

2 次

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID1060

Pyruvic acid

C3H4O3

HCID6212

Chloroform

CHCl3

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID24386

Thionyl chloride

Cl2OS

结构：Cc1nnc(CN)n1-c1cc(Cl)cc(C(=O)c2ccccc2Cl)c1

HCID21325685

未命名化合物

PRODUCTS

生成物

结构：CC(=O)C(=O)NCc1nnc(C)n1-c1cc(Cl)cc(C(=O)c2ccccc2Cl)c1

HCID21325744

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c5ef7b87c63549b4844a608aa66c01c9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[BrH:11].[BrH:12].[C:37](=[O:38])([OH:39])[O-:40].[CH3:1][C:2](=[O:3])[C:4]([OH:5])=[O:6].[CH3:46][CH2:47][O:48][C:49](=[O:50])[CH3:51].[CH3:52][N:53]([CH3:54])[CH:55]=[O:56].[CH:42]([Cl:43])([Cl:44])[Cl:45].[Cl:13][c:14]1[c:15]([C:20]([c:21]2[cH:22][c:23](-[n:28]3[c:29]([CH2:34][NH2:35])[n:30][n:31][c:32]3[CH3:33])[cH:24][c:25]([Cl:27])[cH:26]2)=[O:36])[cH:16][cH:17][cH:18][cH:19]1.[Na+:41].[S:7]([Cl:8])([Cl:9])=[O:10].[cH:57]1[cH:58][cH:59][cH:60][cH:61][cH:62]1>>[CH3:1][C:2](=[O:3])[C:4](=[O:6])[NH:35][CH2:34][c:29]1[n:28](-[c:23]2[cH:22][c:21]([C:20]([c:15]3[c:14]([Cl:13])[cH:19][cH:18][cH:17][cH:16]3)=[O:36])[cH:26][c:25]([Cl:27])[cH:24]2)[c:32]([CH3:33])[n:31][n:30]1