HRID93478

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

结构：CCC(C(=O)[O-])N1CCc2c(ccc(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)c2C)C1

HCID178454758

未命名化合物

PRODUCTS

生成物

结构：Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CC(=O)O)C2

HCID44125169

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-54d4de81b89e4a63b6962dc1a9739a6d
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

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