HRID1571430

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

HCID2795259

2-butylpropane-1,3-diol

C7H16O2

HCID5231030

未命名化合物

PRODUCTS

生成物

结构：CCCCc1ccc(C(=O)Oc2ccc(C3OCC(CCCC)CO3)cc2)cc1

HCID15681131

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-27d1527b499d482682b1824bf5047abb
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[CH2:10]([CH2:11][CH2:12][CH3:13])[c:14]1[cH:15][cH:16][c:17]([C:18](=[O:19])[O:20][c:21]2[cH:22][cH:23][c:24]([CH:25]=[O:26])[cH:27][cH:28]2)[cH:29][cH:30]1.[CH2:1]([CH2:2][CH2:3][CH3:4])[CH:5]([CH2:6][OH:7])[CH2:8][OH:9].[OH2:48].[c:37]1([CH3:38])[cH:39][cH:40][c:41]([S:42]([OH:43])(=[O:44])=[O:45])[cH:46][cH:47]1.[cH:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1>>[CH2:1]([CH2:2][CH2:3][CH3:4])[CH:5]1[CH2:6][O:7][CH:25]([c:24]2[cH:23][cH:22][c:21]([O:20][C:18]([c:17]3[cH:16][cH:15][c:14]([CH2:10][CH2:11][CH2:12][CH3:13])[cH:30][cH:29]3)=[O:19])[cH:28][cH:27]2)[O:9][CH2:8]1