查数据/反应详情

HRID170767

反应详情

EQUATION

反应方程式

HRID 170767 的结构方程式

REACTANTS

反应物

2

结构：CCC(C)N

2-Butanamine

C4H11N

结构：COc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]

4-tert-Butyl-2,6-dinitroanisole

C11H14N2O5

PRODUCTS

生成物

1

结构：CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]

Butralin

C14H21N3O4

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e96f3bc7d8904be6aabde6b2a469e573
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

[CH:19]([CH3:20])([CH2:21][CH3:22])[NH2:23].[N+:1](=[O:2])([O-:3])[c:4]1[c:5]([O:17][CH3:18])[c:6]([N+:14](=[O:15])[O-:16])[cH:7][c:8]([C:10]([CH3:11])([CH3:12])[CH3:13])[cH:9]1>>[N+:1](=[O:2])([O-:3])[c:4]1[c:5]([NH:23][CH:19]([CH3:20])[CH2:21][CH3:22])[c:6]([N+:14](=[O:15])[O-:16])[cH:7][c:8]([C:10]([CH3:11])([CH3:12])[CH3:13])[cH:9]1

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