HRID191283

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

HCID6344

Dichloromethane

CH2Cl2

HCID6406

2-Hydroxy-2-methylpropanenitrile

C4H7NO

HCID7412

Benzoyl chloride

C7H5ClO

HCID8471

Triethylamine

C6H15N

HCID498716

未命名化合物

HCID54690704

未命名化合物

PRODUCTS

生成物

结构：CC(C)CCC1(c2ccccc2)CC(O)=C(Cc2ccccc2)C(=O)O1

HCID54721641

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b073c2a8845a4f458366044848088022
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:27]([c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1)([Cl:34])=[O:35].[C:42]([BH3-:43])#[N:44].[CH3:20][CH2:21][N:22]([CH2:23][CH3:24])[CH2:25][CH3:26].[CH3:36][C:37]([CH3:38])([OH:39])[C:40]#[N:41].[CH3:46][C:47](=[O:48])[OH:49].[CH3:50][C:51]#[N:52].[Cl:53][CH2:54][Cl:55].[Na+:45].[OH:1][C:2]1=[CH:3][C:4](=[O:19])[O:5][C:6]([c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)([CH2:14][CH2:15][CH:16]([CH3:17])[CH3:18])[CH2:7]1>>[OH:1][C:2]1=[C:3]([CH2:27][c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[C:4](=[O:19])[O:5][C:6]([c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)([CH2:14][CH2:15][CH:16]([CH3:17])[CH3:18])[CH2:7]1