HRID674495

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+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID81242

2H-Isoindole-2-acetyl chloride, 1,3-dihydro-1,3-dioxo-

C10H6ClNO3

结构：Cc1nnc(CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1

HCID15567865

{2-[3-(Aminomethyl)-5-methyl-4H-1,2,4-triazol-4-yl]-5-chlorophenyl}(phenyl)methanone

C17H15ClN4O

PRODUCTS

生成物

结构：Cc1nnc(CNC(=O)CN2C(=O)c3ccccc3C2=O)n1-c1ccc(Cl)cc1C(=O)c1ccccc1

HCID15567871

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6f2274a11bbc4d9990da34c817b4b1b5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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