HRID98670

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID241

Benzene

C6H6

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

结构：CC(=O)Oc1c(C)c(C)c2c(c1C)C(O)CC(C)(COc1ccc([N+](=O)[O-])cc1)O2

HCID15093830

未命名化合物

PRODUCTS

生成物

结构：CC(=O)Oc1c(C)c(C)c2c(c1C)C=CC(C)(COc1ccc([N+](=O)[O-])cc1)O2

HCID11047586

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9d5abd27e19e44ed8d48aaa6904aca2a
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

[C:1]([CH3:2])(=[O:3])[O:4][c:5]1[c:6]([CH3:30])[c:7]2[c:12]([c:13]([CH3:16])[c:14]1[CH3:15])[O:11][C:10]([CH2:17][O:18][c:19]1[cH:20][cH:21][c:22]([N+:25](=[O:26])[O-:27])[cH:23][cH:24]1)([CH3:28])[CH2:9][CH:8]2[OH:29].[c:31]1([CH3:32])[cH:33][cH:34][c:35]([S:36]([OH:37])(=[O:38])=[O:39])[cH:40][cH:41]1.[cH:42]1[cH:43][cH:44][cH:45][cH:46][cH:47]1>>[C:1]([CH3:2])(=[O:3])[O:4][c:5]1[c:6]([CH3:30])[c:7]2[c:12]([c:13]([CH3:16])[c:14]1[CH3:15])[O:11][C:10]([CH2:17][O:18][c:19]1[cH:20][cH:21][c:22]([N+:25](=[O:26])[O-:27])[cH:23][cH:24]1)([CH3:28])[CH:9]=[CH:8]2