HRID162695

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID944

Nitric Acid

HNO3

HCID6344

Dichloromethane

CH2Cl2

HCID8857

Ethyl acetate

C4H8O2

HCID18021

[1,1'-Biphenyl]-4-carbonitrile

C13H9N

HCID73917

5-Methoxy-5-oxopentanoic acid

C6H10O4

HCID81531

Diisopropylethylamine

C8H19N

HCID97193

4-Amino-4'-cyanobiphenyl

C13H10N2

HCID5200108

4-(4-nitrophenyl)benzonitrile

C13H8N2O2

HCID178418361

未命名化合物

PRODUCTS

生成物

结构：COC(=O)CCCC(=O)Nc1ccc(-c2ccc(C#N)cc2)cc1

HCID53829310

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b7989c963c314b58812181d7d69d9191
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

[C:18]([c:19]1[cH:20][cH:21][c:22](-[c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[cH:29][cH:30]1)#[N:31].[C:62]([c:63]1[cH:64][cH:65][c:66](-[c:67]2[cH:68][cH:69][c:70]([N+:71]([O-:72])=[O:73])[cH:74][cH:75]2)[cH:76][cH:77]1)#[N:78].[CH2:36]([N:37]([CH:38]([CH3:39])[CH3:40])[CH:41]([CH3:42])[CH3:43])[CH3:44].[CH2:79]([Cl:80])[Cl:81].[CH3:46][O:47][C:48]([CH2:49][CH2:50][CH2:51][C:52](=[O:53])[OH:54])=[O:55].[CH3:56][CH2:57][O:58][C:59](=[O:60])[CH3:61].[Cl-:45].[H:16][H:17].[NH2:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[cH:9][cH:10][c:11]([C:14]#[N:15])[cH:12][cH:13]2)[cH:6][cH:7]1.[OH:32][N+:33](=[O:34])[O-:35]>>[NH:1]([c:2]1[cH:3][cH:4][c:5](-[c:8]2[cH:9][cH:10][c:11]([C:14]#[N:15])[cH:12][cH:13]2)[cH:6][cH:7]1)[C:52]([CH2:51][CH2:50][CH2:49][C:48]([O:47][CH3:46])=[O:55])=[O:53]