HRID2321968

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID7290

3-Chloro-1,2-propanediol

C3H7ClO2

结构：CCc1sc(C(=O)CCc2cc(C)c(O)c(C)c2)cc1-c1ccc(C)cc1

HCID59248992

未命名化合物

PRODUCTS

生成物

结构：CCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)cc1-c1ccc(C)cc1

HCID67164639

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-93c87d1a8bd54cc9bde5ba8bda05e1fd
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

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