HRID150557

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID1049

Pyridine

C5H5N

HCID7918

Acetic anhydride

C4H6O3

HCID21885

2-Dimethylaminopyridine

C7H10N2

HCID135402848

未命名化合物

PRODUCTS

生成物

结构：CC(=O)N(c1cccc(Br)c1)c1c(C#N)cnc2cc(O)c(O)cc12

HCID135670825

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6b3e6f9e1de54767abd21f9ed8dcaf90
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

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