HRID301551

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

HCID31275

1,4-Dioxane

C4H8O2

HCID105144

Palladium(2+)

Pd+2

HCID2734322

2-Chlorophenylboronic acid

C6H6BClO2

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

HCID11269872

2-Dicyclohexylphosphino-2′,6′-dimethoxybiphenyl

C26H35O2P

结构：CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(Cl)c(C(=O)OC)c3)cc12

HCID59275297

未命名化合物

PRODUCTS

生成物

结构：CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4Cl)c(C(=O)OC)c3)cc12

HCID59275458

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-999dc757fcb948baaf521ea907f23268
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH:1]1([P:2]([CH:3]2[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]2)[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2-[c:15]2[c:16]([O:17][CH3:18])[cH:19][cH:20][cH:21][c:22]2[O:23][CH3:24])[CH2:25][CH2:26][CH2:27][CH2:28][CH2:29]1.[Cl:30][c:31]1[c:32]([C:33](=[O:34])[O:35][CH3:36])[cH:37][c:38](-[c:41]2[cH:42][cH:43][c:44]3[c:45]([c:46]([C:56]([NH:57][CH3:58])=[O:59])[c:47](-[c:49]4[cH:50][cH:51][c:52]([F:55])[cH:53][cH:54]4)[o:48]3)[cH:60]2)[cH:39][cH:40]1.[Cl:69][c:70]1[c:71]([B:76]([OH:77])[OH:78])[cH:72][cH:73][cH:74][cH:75]1.[K+:66].[K+:67].[K+:68].[O-:80][C:81]([CH3:82])=[O:83].[O-:84][C:85]([CH3:86])=[O:87].[O:89]1[CH2:90][CH2:91][O:92][CH2:93][CH2:94]1.[OH2:88].[P:61]([O-:62])([O-:63])([O-:64])=[O:65].[Pd+2:79]>>[c:31]1(-[c:71]2[c:70]([Cl:69])[cH:75][cH:74][cH:73][cH:72]2)[c:32]([C:33](=[O:34])[O:35][CH3:36])[cH:37][c:38](-[c:41]2[cH:42][cH:43][c:44]3[c:45]([c:46]([C:56]([NH:57][CH3:58])=[O:59])[c:47](-[c:49]4[cH:50][cH:51][c:52]([F:55])[cH:53][cH:54]4)[o:48]3)[cH:60]2)[cH:39][cH:40]1