HRID294278

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID81669

1-(2-Chloroethyl)pyrrolidine

C6H12ClN

HCID119440

1-Hydroxyethyl radical

C2H5O-

结构：CCOC(=O)C1=C(C)NC(CS)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1

HCID11675833

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)C1=C(C)NC(CSCCN2CCCC2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1

HCID19831186

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3f70afe008b145acbc9ff3659c4c7a09
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

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