HRID1226940

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric acid

C6H8O7

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID31275

1,4-Dioxane

C4H8O2

结构：COC(=O)c1ccc(C)c(-n2c(SC)nc(OCc3ccc(F)cc3F)cc2=O)c1

HCID21090186

未命名化合物

PRODUCTS

生成物

结构：CSc1nc(OCc2ccc(F)cc2F)cc(=O)n1-c1cc(C(=O)O)ccc1C

HCID21089195

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-919bf162fd284527bcb94dd7312ca90f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[F:1][c:2]1[c:3]([CH2:4][O:5][c:6]2[n:7][c:8]([S:24][CH3:25])[n:9](-[c:13]3[cH:14][c:15]([C:16](=[O:17])[O:18][CH3:19])[cH:20][cH:21][c:22]3[CH3:23])[c:10](=[O:12])[cH:11]2)[cH:26][cH:27][c:28]([F:30])[cH:29]1.[Na+:51].[O:31]1[CH2:32][CH2:33][O:34][CH2:35][CH2:36]1.[OH-:50].[OH2:52].[OH:37][C:38]([CH2:39][C:40]([C:41](=[O:42])[OH:43])([CH2:44][C:45](=[O:46])[OH:47])[OH:48])=[O:49]>>[F:1][c:2]1[c:3]([CH2:4][O:5][c:6]2[n:7][c:8]([S:24][CH3:25])[n:9](-[c:13]3[cH:14][c:15]([C:16](=[O:17])[OH:18])[cH:20][cH:21][c:22]3[CH3:23])[c:10](=[O:12])[cH:11]2)[cH:26][cH:27][c:28]([F:30])[cH:29]1