HRID314259

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7855

Acrylonitrile

C3H3N

HCID8471

Triethylamine

C6H15N

HCID105144

Palladium(2+)

Pd+2

结构：CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(N(C)S(C)(=O)=O)c(I)cc12

HCID54575087

未命名化合物

PRODUCTS

生成物

结构：CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(N(C)S(C)(=O)=O)c(C=CC#N)cc12

HCID66663818

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fbccba9606bf495e9bbb419b02fe9eaf
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

[CH2:28]=[CH:29][C:30]#[N:31].[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:21]2[cH:22][cH:23][c:24]([F:27])[cH:25][cH:26]2)[o:7][c:8]2[n:9][c:10]([N:15]([CH3:16])[S:17](=[O:18])(=[O:19])[CH3:20])[c:11]([I:14])[cH:12][c:13]12.[CH3:32][CH2:33][N:34]([CH2:35][CH3:36])[CH2:37][CH3:38].[O-:45][C:46]([CH3:47])=[O:48].[O-:49][C:50]([CH3:51])=[O:52].[O:39]=[CH:40][N:41]([CH3:42])[CH3:43].[Pd+2:44]>>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:21]2[cH:22][cH:23][c:24]([F:27])[cH:25][cH:26]2)[o:7][c:8]2[n:9][c:10]([N:15]([CH3:16])[S:17](=[O:18])(=[O:19])[CH3:20])[c:11]([CH:28]=[CH:29][C:30]#[N:31])[cH:12][c:13]12