HRID108678

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

HCID8857

Ethyl acetate

C4H8O2

HCID66827

Boronic acid, phenyl-

C6H7BO2

HCID88728

4-Amino-2-chlorobenzonitrile

C7H5ClN2

HCID105144

Palladium(2+)

Pd+2

结构：COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1

HCID11269872

2-Dicyclohexylphosphino-2′,6′-dimethoxybiphenyl

C26H35O2P

PRODUCTS

生成物

HCID44158282

5-Amino[1,1′-biphenyl]-2-carbonitrile

C13H10N2

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a0b4545f4b7a4b56a09fe034d1c6ae3f
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

[CH3:57][c:58]1[cH:59][cH:60][cH:61][cH:62][cH:63]1.[CH3:73][CH2:74][O:75][C:76](=[O:77])[CH3:78].[CH:10]1([P:11]([CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2-[c:24]2[c:25]([O:26][CH3:27])[cH:28][cH:29][cH:30][c:31]2[O:32][CH3:33])[CH2:34][CH2:35][CH2:36][CH2:37][CH2:38]1.[Cl:47][c:48]1[c:49]([C:50]#[N:51])[cH:52][cH:53][c:54]([NH2:56])[cH:55]1.[K+:44].[K+:45].[K+:46].[O-:65][C:66]([CH3:67])=[O:68].[O-:69][C:70]([CH3:71])=[O:72].[OH2:79].[OH:1][B:2]([OH:3])[c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1.[P:39]([O-:40])([O-:41])([O-:42])=[O:43].[Pd+2:64]>>[c:4]1(-[c:48]2[c:49]([C:50]#[N:51])[cH:52][cH:53][c:54]([NH2:56])[cH:55]2)[cH:5][cH:6][cH:7][cH:8][cH:9]1