HRID1553414

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID241

Benzene

C6H6

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

2 次

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID2734387

2-(Trifluoromethyl)phenylboronic acid

C7H6BF3O2

结构：Cc1cc(C)c(-n2c(C)c(C)c3c(Cl)nc(C)nc32)c(C)c1

HCID15428408

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(C)c(-n2c(C)c(C)c3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(C)c1

HCID18691298

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-83a8cad2e85f44e481c7de0c8c455f56
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

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