HRID2322204

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

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-0b4747d5dbc24572a1535eca62d817fb
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

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