HRID93016

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

结构：CC1=C(C(=O)NCC=Cc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCCC#N)=C(C)N1

HCID70157635

未命名化合物

PRODUCTS

生成物

结构：CC1=C(C(=O)O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC=Cc2ccccc2)=C(C)N1

HCID70156144

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e2c02ce528114eaa8a1d8d7a787da8da
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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