HRID1232609

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

结构：COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(OCC3COC(C)(C)O3)cc2)C1c1cccc([N+](=O)[O-])c1

HCID13632564

未命名化合物

PRODUCTS

生成物

结构：COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(OCC(O)CO)cc2)C1c1cccc([N+](=O)[O-])c1

HCID128487

2-[4-(2,3-Dihydroxypropoxy)phenyl]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C27H30N2O9

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a7a4a52272b6415ca1570971c411d59d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[CH3:1][C:2]1=[C:7]([C:8](=[O:9])[O:10][CH3:11])[CH:6]([c:12]2[cH:13][c:14]([N+:18](=[O:19])[O-:20])[cH:15][cH:16][cH:17]2)[C:5]([C:21](=[O:22])[O:23][CH2:24][CH2:25][c:26]2[cH:27][cH:28][c:29]([O:32][CH2:33][CH:34]3[O:35][C:36]([CH3:39])([CH3:40])[O:37][CH2:38]3)[cH:30][cH:31]2)=[C:4]([CH3:41])[NH:3]1.[CH3:43][C:44](=[O:45])[CH3:46].[ClH:42].[OH2:47]>>[CH3:1][C:2]1=[C:7]([C:8](=[O:9])[O:10][CH3:11])[CH:6]([c:12]2[cH:13][c:14]([N+:18](=[O:19])[O-:20])[cH:15][cH:16][cH:17]2)[C:5]([C:21](=[O:22])[O:23][CH2:24][CH2:25][c:26]2[cH:27][cH:28][c:29]([O:32][CH2:33][CH:34]([OH:35])[CH2:38][OH:37])[cH:30][cH:31]2)=[C:4]([CH3:41])[NH:3]1