HRID94317

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID962

Water

H2O

HCID7912

Diisopropylamine

C6H15N

HCID8028

Tetrahydrofuran

C4H8O

HCID12182

Ethyl propiolate

C5H6O2

HCID22222586

5-Isopropoxy-4-methoxy-2-nitrobenzaldehyde

C11H13NO5

HCID178418339

Butyllithium

C4H9Li

PRODUCTS

生成物

结构：CCOC(=O)C#CC(O)c1cc(OC(C)C)c(OC)cc1[N+](=O)[O-]

HCID22222636

Ethyl 4-(5-isopropoxy-4-methoxy-2-nitrophenyl)-4-hydroxy-2-butynoate

C16H19NO7

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-22b3cd8a69614ebfa4543342437d8149
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

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