HRID680139

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID241

Benzene

C6H6

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

结构：CC(=O)C1CCC2C3CCC4CC5OC5CC4(C)C3C(=O)CC12C

HCID178465864

未命名化合物

PRODUCTS

生成物

结构：CC(=O)C1CCC2C3CCC4CC(O)C(OS(=O)(=O)c5ccc(C)cc5)CC4(C)C3C(=O)CC12C

HCID178465918

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b97c371c9b544df082447c766a1c6ee3
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

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