HRID698351

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID962

Water

H2O

HCID8071

未命名化合物

HCID19660

Carbonate

CO3-2

HCID104967

Cesium(1+)

Cs+

2 次

HCID105144

Palladium(2+)

Pd+2

结构：CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1

HCID11155794

2-Dicyclohexylphosphino-2',4',6'-triisoprophylbiphenyl

C33H49P

HCID15073982

Ethyl 4,5-dibromothiophene-2-carboxylate

C7H6Br2O2S

HCID46738194

3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C13H15BFNO2

PRODUCTS

生成物

结构：CCOC(=O)c1cc(Br)c(-c2cc(F)cc(C#N)c2)s1

HCID66681595

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6c4944317d0e4713979c91031d40539a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[Br:1][c:2]1[cH:3][c:4]([C:8](=[O:9])[O:10][CH2:11][CH3:12])[s:5][c:6]1[Br:7].[C:31](=[O:32])([O-:33])[O-:34].[CH3:71][O:72][CH2:73][CH2:74][O:75][CH3:76].[CH:37]1([P:38]([CH:39]2[CH2:40][CH2:41][CH2:42][CH2:43][CH2:44]2)[c:45]2[cH:46][cH:47][cH:48][cH:49][c:50]2-[c:51]2[c:52]([CH:53]([CH3:54])[CH3:55])[cH:56][c:57]([CH:58]([CH3:59])[CH3:60])[cH:61][c:62]2[CH:63]([CH3:64])[CH3:65])[CH2:66][CH2:67][CH2:68][CH2:69][CH2:70]1.[Cs+:35].[Cs+:36].[F:13][c:14]1[cH:15][c:16]([C:29]#[N:30])[cH:17][c:18]([B:20]2[O:21][C:22]([CH3:23])([CH3:24])[C:25]([CH3:26])([CH3:27])[O:28]2)[cH:19]1.[O-:78][C:79]([CH3:80])=[O:81].[O-:82][C:83]([CH3:84])=[O:85].[OH2:86].[Pd+2:77]>>[Br:1][c:2]1[cH:3][c:4]([C:8](=[O:9])[O:10][CH2:11][CH3:12])[s:5][c:6]1-[c:18]1[cH:17][c:16]([C:29]#[N:30])[cH:15][c:14]([F:13])[cH:19]1