HRID2142547

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID67997086

Propanoic acid, 2-[(3-bromo-2-pyridinyl)thio]-2-methyl-, ethyl ester

C11H14BrNO2S

HCID67997556

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)C(C)(C)Sc1ncccc1-c1ccc(C#N)c2ccccc12

HCID67997029

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f3ba85972a4545ef923b7dbf923e4225
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[Br:1][c:2]1[c:3]([S:8][C:9]([C:10](=[O:11])[O:12][CH2:13][CH3:14])([CH3:15])[CH3:16])[n:4][cH:5][cH:6][cH:7]1.[CH3:17][C:18]1([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23][B:24]([c:25]2[cH:26][cH:27][c:28]([C:35]#[N:36])[c:29]3[cH:30][cH:31][cH:32][cH:33][c:34]23)[O:37]1.[Na+:38].[Na+:39].[O-:40][C:41](=[O:42])[O-:43].[O:44]1[CH2:45][CH2:46][O:47][CH2:48][CH2:49]1>>[c:2]1(-[c:25]2[cH:26][cH:27][c:28]([C:35]#[N:36])[c:29]3[cH:30][cH:31][cH:32][cH:33][c:34]23)[c:3]([S:8][C:9]([C:10](=[O:11])[O:12][CH2:13][CH3:14])([CH3:15])[CH3:16])[n:4][cH:5][cH:6][cH:7]1