HRID1240450

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID85570

Tosylate

C7H7O3S-

HCID4989215

Pyridinium

C5H6N+

结构：Cc1ccc(S(=O)(=O)n2ccc3c(Cl)c(CCC4OCCO4)cnc32)cc1

HCID58557293

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc(S(=O)(=O)n2ccc3c(Cl)c(CCC=O)cnc32)cc1

HCID58557575

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bd744a83b60846a2a78ab11d208b00a8
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

[CH2:51]1[O:52][CH2:53][CH2:54][CH2:55]1.[CH3:56][C:57](=[O:58])[CH3:59].[CH3:60][CH2:61][O:62][C:63]([CH3:64])=[O:65].[ClH:28].[Na+:33].[O-:29][C:30]([OH:31])=[O:32].[O:1]1[CH:2]([CH2:6][CH2:7][c:8]2[c:9]([Cl:27])[c:10]3[c:11]([n:12][cH:13]2)[n:14]([S:17](=[O:18])(=[O:19])[c:20]2[cH:21][cH:22][c:23]([CH3:24])[cH:25][cH:26]2)[cH:15][cH:16]3)[O:5][CH2:4][CH2:3]1.[OH2:66].[c:34]1([CH3:35])[cH:36][cH:37][c:38]([S:39]([O-:40])(=[O:41])=[O:42])[cH:43][cH:44]1.[nH+:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1>>[O:1]=[CH:2][CH2:6][CH2:7][c:8]1[c:9]([Cl:27])[c:10]2[c:11]([n:12][cH:13]1)[n:14]([S:17](=[O:18])(=[O:19])[c:20]1[cH:21][cH:22][c:23]([CH3:24])[cH:25][cH:26]1)[cH:15][cH:16]2