HRID207947

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID98018

Ethyl 2-cyanopropanoate

C6H9NO2

HCID13304921

未命名化合物

PRODUCTS

生成物

结构：CC(C#N)CN(C(=O)OC(C)(C)C)C(CO)C(=O)OC(C)(C)C

HCID178457570

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8d424b32e54647c288721ff7744fdaa3
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:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([CH:7]([NH:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:16][OH:17])=[O:18].[CH2:19]([O:20][C:22](=[O:21])[CH:23]([CH3:24])[C:25]#[N:26])[CH3:27].[CH3:40][c:41]1[cH:42][cH:43][cH:44][cH:45][cH:46]1.[OH2:28].[c:29]1([CH3:30])[cH:31][cH:32][c:33]([S:34]([OH:35])(=[O:36])=[O:37])[cH:38][cH:39]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([CH:7]([N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:22][CH:23]([CH3:24])[C:25]#[N:26])[CH2:16][OH:17])=[O:18]