HRID2349485

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID312

Chloride

Cl-

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7847

Acrolein

C3H4O

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID17208

Benzyltriethylammonium

C13H22N+

HCID105144

Palladium(2+)

Pd+2

结构：Cc1ccc(-c2c(C#N)c(CC(C)C)nc3ccc(Br)cc23)cc1

HCID51050239

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc(-c2c(C#N)c(CC(C)C)nc3ccc(C=CC=O)cc23)cc1

HCID75606947

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3df2a4812e154179bc1747c6cd8051b7
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

[Br:1][c:2]1[cH:3][c:4]2[c:5](-[c:18]3[cH:19][cH:20][c:21]([CH3:24])[cH:22][cH:23]3)[c:6]([C:16]#[N:17])[c:7]([CH2:12][CH:13]([CH3:14])[CH3:15])[n:8][c:9]2[cH:10][cH:11]1.[C:62]([O-:63])(=[O:64])[CH3:65].[C:67]([O-:68])(=[O:69])[CH3:70].[CH2:42]([N+:43]([CH2:44][CH3:45])([CH2:46][CH3:47])[CH2:48][CH3:49])[c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1.[CH3:29][CH2:30][N:31]([CH2:32][CH3:33])[CH2:34][CH3:35].[CH3:36][N:37]([CH3:38])[CH:39]=[O:40].[CH3:56][CH2:57][O:58][C:59](=[O:60])[CH3:61].[CH:25](=[O:26])[CH:27]=[CH2:28].[Cl-:41].[Pd+2:66]>>[c:2]1([CH:28]=[CH:27][CH:25]=[O:26])[cH:3][c:4]2[c:5](-[c:18]3[cH:19][cH:20][c:21]([CH3:24])[cH:22][cH:23]3)[c:6]([C:16]#[N:17])[c:7]([CH2:12][CH:13]([CH3:14])[CH3:15])[n:8][c:9]2[cH:10][cH:11]1