HRID1541218

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID2773342

[4-(Cyanomethyl)phenyl]boronic acid

C8H8BNO2

结构：NC(=O)c1cc(Br)cc2c(C3CCS(=O)(=O)CC3)c[nH]c12

HCID59332757

未命名化合物

PRODUCTS

生成物

结构：N#CCc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(=O)(=O)CC4)c3c2)cc1

HCID59332785

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2441a59b17df49f9ae45cc036fad1318
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[Br:1][c:2]1[cH:3][c:4]2[c:5]([CH:14]3[CH2:15][CH2:16][S:17](=[O:20])(=[O:21])[CH2:18][CH2:19]3)[cH:6][nH:7][c:8]2[c:9]([C:11](=[O:12])[NH2:13])[cH:10]1.[C:22](#[N:23])[CH2:24][c:25]1[cH:26][cH:27][c:28]([B:31]([OH:32])[OH:33])[cH:29][cH:30]1.[CH2:46]1[O:47][CH2:48][CH2:49][O:50][CH2:51]1.[CH3:40][CH2:41][O:42][C:43]([CH3:44])=[O:45].[K+:34].[K+:35].[O-:36][C:37]([O-:38])=[O:39].[OH2:52]>>[c:2]1(-[c:28]2[cH:27][cH:26][c:25]([CH2:24][C:22]#[N:23])[cH:30][cH:29]2)[cH:3][c:4]2[c:5]([CH:14]3[CH2:15][CH2:16][S:17](=[O:20])(=[O:21])[CH2:18][CH2:19]3)[cH:6][nH:7][c:8]2[c:9]([C:11](=[O:12])[NH2:13])[cH:10]1