HRID95464

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

HCID1031

1-Propanol

C3H8O

HCID11776

Triphenylphosphine

C18H15P

HCID19660

Carbonate

CO3-2

HCID105144

Palladium(2+)

Pd+2

HCID2763300

未命名化合物

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(C=Cc5ccc(F)cc5)ccc4c23)cc1

HCID68711880

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-34d7711c0e9b415b9b54ba5d6ccb0a45
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

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:39](=[O:40])([O-:41])[O-:42].[CH2:64]([OH:65])[CH2:66][CH3:67].[F:27][c:28]1[cH:29][cH:30][c:31]([CH:34]=[CH:35][B:36]([OH:37])[OH:38])[cH:32][cH:33]1.[Na+:43].[Na+:44].[O-:69][C:70]([CH3:71])=[O:72].[O-:73][C:74]([CH3:75])=[O:76].[Pd+2:68].[c:45]1([P:46]([c:47]2[cH:48][cH:49][cH:50][cH:51][cH:52]2)[c:53]2[cH:54][cH:55][cH:56][cH:57][cH:58]2)[cH:59][cH:60][cH:61][cH:62][cH:63]1>>[c:2]1([CH:35]=[CH:34][c:31]2[cH:30][cH:29][c:28]([F:27])[cH:33][cH:32]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