查数据/反应详情

HRID122026

反应详情

EQUATION

反应方程式

HRID 122026 的结构方程式

REACTANTS

反应物

3

结构：CCCCCC

n-Hexane

C6H14

结构：CN1CCCC1=O

N-Methyl-2-pyrrolidone

C5H9NO

结构：CC(C)=CCCC(C)=CC=NO

Citral oxime

C10H17NO

PRODUCTS

生成物

1

结构：CC(C)=CCCC(C)=CC#N

Citralva

C10H15N

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-05c765b91dd34463add93f97476f961c
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

[CH3:13][N:14]1[CH2:15][CH2:16][CH2:17][C:18]1=[O:19].[CH3:1][C:2]([CH3:3])=[CH:4][CH2:5][CH2:6][C:7]([CH3:8])=[CH:9][CH:10]=[N:11][OH:12].[CH3:20][CH2:21][CH2:22][CH2:23][CH2:24][CH3:25]>>[CH3:1][C:2]([CH3:3])=[CH:4][CH2:5][CH2:6][C:7]([CH3:8])=[CH:9][C:10]#[N:11]

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