HRID1212238

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID923

Sodium ion

Na+

2 次

HCID11776

Triphenylphosphine

C18H15P

HCID19660

Carbonate

CO3-2

HCID105144

Palladium(2+)

Pd+2

HCID2734389

4-(Trifluoromethyl)phenylboronic acid

C7H6BF3O2

结构：COc1ccc(CNc2ncc(C#N)c3sc4cc(Br)ccc4c23)cc1

HCID59198465

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(CNc2ncc(C#N)c3sc4cc(-c5ccc(C(F)(F)F)cc5)ccc4c23)cc1

HCID59198451

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a6b890b228c54e82b4c72a0bfd037b8d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[Br:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[c:8]1[c:9]([NH:17][CH2:18][c:19]3[cH:20][cH:21][c:22]([O:25][CH3:26])[cH:23][cH:24]3)[n:10][cH:11][c:12]([C:15]#[N:16])[c:13]1[s:14]2.[C:59](=[O:60])([O-:61])[O-:62].[F:27][C:28]([c:29]1[cH:30][cH:31][c:32]([B:35]([OH:36])[OH:37])[cH:33][cH:34]1)([F:38])[F:39].[Na+:63].[Na+:64].[O-:66][C:67]([CH3:68])=[O:69].[O-:70][C:71]([CH3:72])=[O:73].[Pd+2:65].[c:40]1([P:41]([c:42]2[cH:43][cH:44][cH:45][cH:46][cH:47]2)[c:48]2[cH:49][cH:50][cH:51][cH:52][cH:53]2)[cH:54][cH:55][cH:56][cH:57][cH:58]1>>[c:2]1(-[c:32]2[cH:31][cH:30][c:29]([C:28]([F:27])([F:38])[F:39])[cH:34][cH:33]2)[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[c:8]1[c:9]([NH:17][CH2:18][c:19]3[cH:20][cH:21][c:22]([O:25][CH3:26])[cH:23][cH:24]3)[n:10][cH:11][c:12]([C:15]#[N:16])[c:13]1[s:14]2