HRID2127037

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID16032

2-(Diethylamino)ethanethiol

C6H15NS

HCID31275

1,4-Dioxane

C4H8O2

HCID12543515

1-Propanol, ion(1-)

C3H7O-

结构：CC(C)(C)COS(=O)(=O)c1cccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3)c2)c1

HCID57468844

未命名化合物

PRODUCTS

生成物

结构：O=S(=O)(O)c1cccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3)c2)c1

HCID57468845

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c0d5be7b32f1431dae0a5bd7e174b456
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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