HRID135101

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID6344

Dichloromethane

CH2Cl2

HCID8058

n-Hexane

C6H14

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID2734322

2-Chlorophenylboronic acid

C6H6BClO2

结构：CCC(CC)NC(=O)c1ccc(-c2scc(Br)c2CC(=O)OC)cc1

HCID86607182

未命名化合物

PRODUCTS

生成物

结构：CCC(CC)NC(=O)c1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)OC)cc1

HCID86607183

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d1f61fa934eb43faa82e26cae792116d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[Br:1][c:2]1[c:3]([CH2:21][C:22](=[O:23])[O:24][CH3:25])[c:4](-[c:7]2[cH:8][cH:9][c:10]([C:13](=[O:14])[NH:15][CH:16]([CH2:17][CH3:18])[CH2:19][CH3:20])[cH:11][cH:12]2)[s:5][cH:6]1.[CH3:52][CH2:53][O:54][C:55]([CH3:56])=[O:57].[CH3:58][CH2:59][CH2:60][CH2:61][CH2:62][CH3:63].[Cl:26][c:27]1[c:28]([B:33]([OH:34])[OH:35])[cH:29][cH:30][cH:31][cH:32]1.[Cl:42][CH2:43][Cl:44].[K+:36].[K+:37].[O-:38][C:39]([O-:40])=[O:41].[O:45]1[CH2:46][CH2:47][O:48][CH2:49][CH2:50]1.[OH2:51]>>[c:2]1(-[c:28]2[c:27]([Cl:26])[cH:32][cH:31][cH:30][cH:29]2)[c:3]([CH2:21][C:22](=[O:23])[O:24][CH3:25])[c:4](-[c:7]2[cH:8][cH:9][c:10]([C:13](=[O:14])[NH:15][CH:16]([CH2:17][CH3:18])[CH2:19][CH3:20])[cH:11][cH:12]2)[s:5][cH:6]1