查数据/反应详情

HRID694103

反应详情

EQUATION

反应方程式

HRID 694103 的结构方程式

REACTANTS

反应物

2

结构：O=[N+]([O-])O

Nitric Acid

HNO3

结构：COc1c(C)cccc1C

2,6-Dimethylanisole

C9H12O

PRODUCTS

生成物

1

结构：COc1c(C)cc([N+](=O)[O-])cc1C

m-Xylene, 2-methoxy-5-nitro-

C9H11NO3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1bd3b50c68ba4174bc88c51a999eaff9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[CH3:1][c:2]1[c:3]([O:9][CH3:10])[c:4]([CH3:8])[cH:5][cH:6][cH:7]1.[OH:11][N+:12]([O-:13])=[O:14]>>[CH3:1][c:2]1[c:3]([O:9][CH3:10])[c:4]([CH3:8])[cH:5][c:6]([N+:12](=[O:11])[O-:13])[cH:7]1

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