HRID2324056

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID6342

Acetonitrile

C2H3N

HCID8857

Ethyl acetate

C4H8O2

HCID16028

Tetrabutylammonium

C16H36N+

HCID19660

Carbonate

CO3-2

HCID30165

Iodide ion

I-

HCID143452

tert-Butyl piperazine-1-carboxylate

C9H18N2O2

HCID18934784

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCN(C(C#N)c2ccccc2Cl)CC1

HCID58780610

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3214bda910f04c05a95544e968fdd886
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][CH:2]([C:3]#[N:4])[c:5]1[c:6]([Cl:11])[cH:7][cH:8][cH:9][cH:10]1.[C:18]([CH3:19])([CH3:20])([CH3:21])[O:22][C:23](=[O:24])[N:25]1[CH2:26][CH2:27][NH:28][CH2:29][CH2:30]1.[CH2:35]([N+:36]([CH2:37][CH2:38][CH2:39][CH3:40])([CH2:41][CH2:42][CH2:43][CH3:44])[CH2:45][CH2:46][CH2:47][CH3:48])[CH2:49][CH2:50][CH3:51].[CH3:31][C:32]#[N:33].[CH3:52][CH2:53][O:54][C:55]([CH3:56])=[O:57].[I-:34].[K+:12].[K+:13].[O-:14][C:15]([O-:16])=[O:17]>>[CH:2]([C:3]#[N:4])([c:5]1[c:6]([Cl:11])[cH:7][cH:8][cH:9][cH:10]1)[N:28]1[CH2:27][CH2:26][N:25]([C:23]([O:22][C:18]([CH3:19])([CH3:20])[CH3:21])=[O:24])[CH2:30][CH2:29]1