HRID2337565

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID943

Nitrate

NO3-

HCID962

Water

H2O

HCID6395

Methanesulfonic acid

CH4O3S

结构：CC(C)C(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccccc3)c(CBr)c2c1=O

HCID18458614

未命名化合物

PRODUCTS

生成物

结构：CC(C)C(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc([N+](=O)[O-])cc3)c(CBr)c2c1=O

HCID15550463

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-31c079cb52e3492889ca5a5f27946a27
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

[Br:1][CH2:2][c:3]1[c:4](-[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[s:5][c:6]2[n:7]([CH2:18][c:19]3[c:20]([F:26])[cH:21][cH:22][cH:23][c:24]3[F:25])[cH:8][c:9]([C:13]([CH:14]([CH3:15])[CH3:16])=[O:17])[c:10](=[O:12])[c:11]12.[CH3:39][S:40](=[O:41])(=[O:42])[OH:43].[Na+:33].[O-:34][N+:35]([O-:36])=[O:37].[OH2:38]>>[Br:1][CH2:2][c:3]1[c:4](-[c:27]2[cH:28][cH:29][c:30]([N+:35](=[O:34])[O-:36])[cH:31][cH:32]2)[s:5][c:6]2[n:7]([CH2:18][c:19]3[c:20]([F:26])[cH:21][cH:22][cH:23][c:24]3[F:25])[cH:8][c:9]([C:13]([CH:14]([CH3:15])[CH3:16])=[O:17])[c:10](=[O:12])[c:11]12