HRID2333411

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID1049

Pyridine

C5H5N

HCID6367

Acetyl chloride

C2H3ClO

结构：Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncc2nc(N)sc2n1

HCID86646090

未命名化合物

PRODUCTS

生成物

结构：CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)nc2s1

HCID59506945

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8b29a15c72774fe785df2c45267216c9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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