HRID156897

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID241

Benzene

C6H6

2 次

HCID312

Chloride

Cl-

HCID8058

n-Hexane

C6H14

反应SMILES：CCOC(C)OC(C#N)C(=CC=C(C)CCC=C(C)CCC=C(C)CCl)C(C)C

HCID53737094

未命名化合物

PRODUCTS

产物

反应SMILES：CCOC(C)OC1(C#N)CC(C)=CCCC(C)=CCCC(C)=CC=C1C(C)C

HCID53823181

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-3560e2a07e4f421a9e16177b0ccca9f3
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

[CH3:38][CH2:39][CH2:40][CH2:41][CH2:42][CH3:43].[Cl-:30].[Cl:1][CH2:2][C:3](=[CH:4][CH2:5][CH2:6][C:7](=[CH:8][CH2:9][CH2:10][C:11](=[CH:12][CH:13]=[C:14]([CH:15]([C:16]#[N:17])[O:18][CH:19]([CH3:20])[O:21][CH2:22][CH3:23])[CH:24]([CH3:25])[CH3:26])[CH3:27])[CH3:28])[CH3:29].[NH4+:31].[cH:32]1[cH:33][cH:34][cH:35][cH:36][cH:37]1.[cH:44]1[cH:45][cH:46][cH:47][cH:48][cH:49]1>>[CH2:2]1[C:3]([CH3:29])=[CH:4][CH2:5][CH2:6][C:7]([CH3:28])=[CH:8][CH2:9][CH2:10][C:11]([CH3:27])=[CH:12][CH:13]=[C:14]([CH:24]([CH3:25])[CH3:26])[C:15]1([C:16]#[N:17])[O:18][CH:19]([CH3:20])[O:21][CH2:22][CH3:23]