查数据/反应详情

HRID123527

反应详情

EQUATION

反应方程式

HRID 123527 的结构方程式

REACTANTS

反应物

3

结构：[Na]

Sodium

Na

结构：CCC=CCCS

Hex-3-ene-1-thiol

C6H12S

结构：O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c2[nH]c(C(F)(F)F)nc12

未命名化合物

PRODUCTS

生成物

1

结构：CCC=CCCSc1c(C(F)(F)F)cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c12

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8bd4cab7cc0e4722bd62dc6f8185f48c
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

[CH2:23]([CH2:24][CH:25]=[CH:26][CH2:27][CH3:28])[SH:29].[Cl:1][c:2]1[c:3]([C:18]([F:19])([F:20])[F:21])[cH:4][c:5]([N+:15](=[O:16])[O-:17])[c:6]2[n:7][c:8]([C:11]([F:12])([F:13])[F:14])[nH:9][c:10]12.[Na:22]>>[c:2]1([S:29][CH2:23][CH2:24][CH:25]=[CH:26][CH2:27][CH3:28])[c:3]([C:18]([F:19])([F:20])[F:21])[cH:4][c:5]([N+:15](=[O:16])[O-:17])[c:6]2[n:7][c:8]([C:11]([F:12])([F:13])[F:14])[nH:9][c:10]12

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