HRID208672

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

2 次

HCID1140

Toluene

C7H8

HCID6344

Dichloromethane

CH2Cl2

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID285645

4-Fluorophenylboronic acid

C6H6BFO2

结构：CC(C)(O)CNC(=O)c1nc(Br)c(C(F)(F)F)cc1N

HCID58442367

未命名化合物

PRODUCTS

生成物

结构：CC(C)(O)CNC(=O)c1nc(-c2ccc(F)cc2)c(C(F)(F)F)cc1N

HCID58442315

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a764c80da0124d1485c48aeb5cfdcfca
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:38](=[O:39])([O-:40])[O-:41].[CH3:31][c:32]1[cH:33][cH:34][cH:35][cH:36][cH:37]1.[CH3:44][CH2:45][O:46][C:47]([CH3:48])=[O:49].[CH3:53][CH2:54][OH:55].[Cl:50][CH2:51][Cl:52].[Na+:42].[Na+:43].[OH:1][C:2]([CH2:3][NH:4][C:5](=[O:6])[c:7]1[n:8][c:9]([Br:18])[c:10]([C:14]([F:15])([F:16])[F:17])[cH:11][c:12]1[NH2:13])([CH3:19])[CH3:20].[OH:21][B:22]([OH:23])[c:24]1[cH:25][cH:26][c:27]([F:28])[cH:29][cH:30]1>>[OH:1][C:2]([CH2:3][NH:4][C:5](=[O:6])[c:7]1[n:8][c:9](-[c:24]2[cH:25][cH:26][c:27]([F:28])[cH:29][cH:30]2)[c:10]([C:14]([F:15])([F:16])[F:17])[cH:11][c:12]1[NH2:13])([CH3:19])[CH3:20]