HRID172888

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6577

Chloroacetyl chloride

C2H2Cl2O

HCID31374

Dimethylacetamide

C4H9NO

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

HCID86646091

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b517f74e3edc46c787266aad14f4c149
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

[CH3:39][N:40]([CH3:41])[C:42](=[O:43])[CH3:44].[Cl:33][CH2:34][C:35](=[O:36])[Cl:37].[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.[OH2:38]>>[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:35]([CH2:34][Cl:33])=[O:36]