HRID1220150

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID962

Water

H2O

结构：CCOC(=O)C1=C(O)c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)CC1

HCID54718720

未命名化合物

结构：COC(=O)C1=C(O)c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)CC1

HCID57555388

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc(S(=O)(=O)N2CCCC(=O)c3ccccc32)cc1

HCID266852

1-(4-Methylbenzene-1-sulfonyl)-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one

C17H17NO3S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b542a61e8e174bae9d26e274727fa0ad
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

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