HRID166871

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID923

Sodium ion

Na+

2 次

HCID8071

未命名化合物

HCID8150

Diethylene glycol dimethyl ether

C6H14O3

HCID8857

Ethyl acetate

C4H8O2

HCID11776

Triphenylphosphine

C18H15P

HCID30165

Iodide ion

I-

HCID75579

3-Oxobutyronitrile

C4H5NO

HCID105144

Palladium(2+)

Pd+2

HCID2756863

4-Bromo-3-chloroanisole

C7H6BrClO

HCID4574913

未命名化合物

HCID5360545

Sodium

PRODUCTS

生成物

HCID22178154

2-(2-Chloro-4-methoxyphenyl)-3-oxobutanenitrile

C11H10ClNO2

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-559568ed108f41bcaa38261f6194a8d3
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

[Br:1][c:2]1[c:3]([Cl:10])[cH:4][c:5]([O:8][CH3:9])[cH:6][cH:7]1.[C:11](#[N:12])[CH2:13][C:14]([CH3:15])=[O:16].[C:51]([O-:52])(=[O:53])[CH3:54].[C:56]([O-:57])(=[O:58])[CH3:59].[CH3:18][C:19]([CH3:20])([O-:21])[CH3:22].[CH3:45][CH2:46][O:47][C:48](=[O:49])[CH3:50].[CH3:60][O:61][CH2:62][CH2:63][O:64][CH2:65][CH2:66][O:67][CH3:68].[CH3:69][O:70][CH2:71][CH2:72][O:73][CH3:74].[I-:25].[Na+:23].[Na+:24].[Na:17].[Pd+2:55].[c:26]1([P:27]([c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[c:34]2[cH:35][cH:36][cH:37][cH:38][cH:39]2)[cH:40][cH:41][cH:42][cH:43][cH:44]1>>[c:2]1([CH:13]([C:11]#[N:12])[C:14]([CH3:15])=[O:16])[c:3]([Cl:10])[cH:4][c:5]([O:8][CH3:9])[cH:6][cH:7]1