HRID1563968

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID19660

Carbonate

CO3-2

HCID44717662

[4-(Trifluoromethyl)pyridin-3-yl]boronic acid

C6H5BF3NO2

结构：CC(C)(C)OC(=O)NC(Cc1ccc(-c2cc(OC(c3ccc(Br)cc3)C(F)(F)F)nc(N)n2)cc1)C(=O)O

HCID178453162

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NC(Cc1ccc(-c2cc(OC(c3ccc(-c4cnccc4C(F)(F)F)cc3)C(F)(F)F)nc(N)n2)cc1)C(=O)O

HCID178453164

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8f66eaea07e34a4dbc8d17f4f86e9df6
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

[CH3:53][C:54]#[N:55].[F:40][C:41]([c:42]1[c:43]([B:48]([OH:49])[OH:50])[cH:44][n:45][cH:46][cH:47]1)([F:51])[F:52].[NH2:1][c:2]1[n:3][c:4]([O:27][CH:28]([C:29]([F:30])([F:31])[F:32])[c:33]2[cH:34][cH:35][c:36]([Br:39])[cH:37][cH:38]2)[cH:5][c:6](-[c:8]2[cH:9][cH:10][c:11]([CH2:14][CH:15]([C:16](=[O:17])[OH:18])[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[cH:12][cH:13]2)[n:7]1.[Na+:56].[Na+:57].[O-:58][C:59](=[O:60])[O-:61].[OH2:62]>>[NH2:1][c:2]1[n:3][c:4]([O:27][CH:28]([C:29]([F:30])([F:31])[F:32])[c:33]2[cH:34][cH:35][c:36](-[c:43]3[c:42]([C:41]([F:40])([F:51])[F:52])[cH:47][cH:46][n:45][cH:44]3)[cH:37][cH:38]2)[cH:5][c:6](-[c:8]2[cH:9][cH:10][c:11]([CH2:14][CH:15]([C:16](=[O:17])[OH:18])[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[cH:12][cH:13]2)[n:7]1