HRID298920

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1049

Pyridine

C5H5N

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6342

Acetonitrile

C2H3N

HCID6422

未命名化合物

HCID6577

Chloroacetyl chloride

C2H2Cl2O

结构：Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1

HCID447961

Cdk2/9 Inhibitor

C14H12N6O2S

PRODUCTS

生成物

结构：Cc1nc(NC(=O)CCl)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1

HCID10179394

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9c03603a8b8e45c6aedb9ddde1362c32
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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