HRID210837

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID174

Ethylene glycol

C2H6O2

HCID241

Benzene

C6H6

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID8003

Pentane

C5H12

HCID166653

Hydride

H-

结构：C=CCC1CCC(=O)CC1c1ccc(C(C)(C)CCCCCC)cc1OCc1ccccc1

HCID13105164

未命名化合物

PRODUCTS

生成物

结构：C=CCC1CCC2(CC1c1ccc(C(C)(C)CCCCCC)cc1OCc1ccccc1)OCCO2

HCID178438414

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c6e2e69ffd2e4cf6aa973b78d90586cd
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][c:9]1[c:10]([CH:24]2[CH2:25][C:26](=[O:33])[CH2:27][CH2:28][CH:29]2[CH2:30][CH:31]=[CH2:32])[cH:11][cH:12][c:13]([C:15]([CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH3:21])([CH3:22])[CH3:23])[cH:14]1.[CH3:52][CH2:53][CH2:54][CH2:55][CH3:56].[H-:38].[Na+:51].[OH-:50].[OH:34][CH2:35][CH2:36][OH:37].[c:39]1([CH3:40])[cH:41][cH:42][c:43]([S:44]([OH:45])(=[O:46])=[O:47])[cH:48][cH:49]1.[cH:57]1[cH:58][cH:59][cH:60][cH:61][cH:62]1>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][c:9]1[c:10]([CH:24]2[CH2:25][C:26]3([CH2:27][CH2:28][CH:29]2[CH2:30][CH:31]=[CH2:32])[O:33][CH2:36][CH2:35][O:34]3)[cH:11][cH:12][c:13]([C:15]([CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH3:21])([CH3:22])[CH3:23])[cH:14]1