HRID1571132

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID3776

Isopropanol

C3H8O

HCID7290

3-Chloro-1,2-propanediol

C3H7ClO2

结构：CCCc1sc(C(=O)CCc2cc(C)c(O)c(C)c2)cc1-c1ccccc1

HCID59248979

未命名化合物

PRODUCTS

生成物

结构：CCCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)cc1-c1ccccc1

HCID67165742

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bc839c98290a4147938c7379a333d6bf
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

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