HRID321490

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6344

Dichloromethane

CH2Cl2

HCID8023

[(Ethenyl)oxy]ethane

C4H8O

结构：CC(=CCCC(C)=CCCC(C)=CC=C(C(C)C)C(O)C#N)CCl

HCID54506375

未命名化合物

PRODUCTS

生成物

结构：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

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7b89ad102eb24cc88c1ab7753fe3458f
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

[CH:25](=[CH2:26])[O:27][CH2:28][CH3:29].[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])[OH:18])[CH:19]([CH3:20])[CH3:21])[CH3:22])[CH3:23])[CH3:24].[Cl:46][CH2:47][Cl:48].[Na+:41].[OH:42][C:43](=[O:44])[O-:45].[c:30]1([CH3:31])[cH:32][cH:33][c:34]([S:35]([OH:36])(=[O:37])=[O:38])[cH:39][cH:40]1>>[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:25]([CH3:26])[O:27][CH2:28][CH3:29])[CH:19]([CH3:20])[CH3:21])[CH3:22])[CH3:23])[CH3:24]