HRID1130488

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID7892

2-Methylpentane

C6H14

HCID66827

Boronic acid, phenyl-

C6H7BO2

HCID285645

4-Fluorophenylboronic acid

C6H6BFO2

结构：O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2ccccc2)C1

HCID66599191

未命名化合物

PRODUCTS

生成物

结构：O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2ccc(F)cc2)C1

HCID66599261

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fb1c5a15e9654ef99503b0f59dfc317b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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