HRID2331063

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID311

Citric Acid

C6H8O7

HCID813

Potassium cation

K+

3 次

HCID1061

Phosphate

O4P-3

HCID1140

Toluene

C7H8

HCID8857

Ethyl acetate

C4H8O2

HCID105144

Palladium(2+)

Pd+2

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

HCID11269872

2-Dicyclohexylphosphino-2′,6′-dimethoxybiphenyl

C26H35O2P

HCID14438906

未命名化合物

结构：N#Cc1ccc(Cl)cc1NC(=O)c1cncc(-c2ccccc2)c1

HCID58508508

未命名化合物

PRODUCTS

生成物

结构：N#Cc1ccc(-c2ccccc2)cc1NC(=O)c1cncc(-c2ccccc2)c1

HCID58508437

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7c6cc80114f442f2aaad92dfcf936177
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[CH3:93][CH2:94][O:95][C:96](=[O:97])[CH3:98].[CH3:99][c:100]1[cH:101][cH:102][cH:103][cH:104][cH:105]1.[CH:18]1([P:19]([CH:20]2[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25]2)[c:26]2[cH:27][cH:28][cH:29][cH:30][c:31]2-[c:32]2[c:33]([O:34][CH3:35])[cH:36][cH:37][cH:38][c:39]2[O:40][CH3:41])[CH2:42][CH2:43][CH2:44][CH2:45][CH2:46]1.[Cl:47][c:48]1[cH:49][cH:50][c:51]([C:69]#[N:70])[c:52]([NH:54][C:55](=[O:56])[c:57]2[cH:58][n:59][cH:60][c:61](-[c:63]3[cH:64][cH:65][cH:66][cH:67][cH:68]3)[cH:62]2)[cH:53]1.[K+:15].[K+:16].[K+:17].[O-:85][C:86]([CH3:87])=[O:88].[O-:89][C:90]([CH3:91])=[O:92].[OH:71][C:72]([CH2:73][C:74]([C:75](=[O:76])[OH:77])([CH2:78][C:79](=[O:80])[OH:81])[OH:82])=[O:83].[P:10]([O-:11])([O-:12])([O-:13])=[O:14].[Pd+2:84].[c:1]1([O:7][B:8]=[O:9])[cH:2][cH:3][cH:4][cH:5][cH:6]1>>[c:1]1(-[c:48]2[cH:49][cH:50][c:51]([C:69]#[N:70])[c:52]([NH:54][C:55](=[O:56])[c:57]3[cH:58][n:59][cH:60][c:61](-[c:63]4[cH:64][cH:65][cH:66][cH:67][cH:68]4)[cH:62]3)[cH:53]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1