HRID144426

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID813

Potassium cation

K+

3 次

HCID962

Water

H2O

HCID1061

Phosphate

O4P-3

HCID1140

Toluene

C7H8

HCID75806

Phosphine, tricyclohexyl-

C18H33P

HCID105144

Palladium(2+)

Pd+2

HCID521157

Ethylboronic acid

C2H7BO2

结构：CC(C)(C)c1ccc(CN(CCc2cc(F)cc(C(F)(F)F)c2)C(=O)c2cc(Cl)cc(Br)c2)cc1

HCID86613994

未命名化合物

PRODUCTS

生成物

结构：CCc1cc(Cl)cc(C(=O)N(CCc2cc(F)cc(C(F)(F)F)c2)Cc2ccc(C(C)(C)C)cc2)c1

HCID68563631

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6d69008a4589454991512487dd667aaf
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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