HRID121299

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID887

Methanol

CH4O

HCID1049

Pyridine

C5H5N

HCID1140

Toluene

C7H8

HCID6344

Dichloromethane

CH2Cl2

HCID20330

4-Methylcyclohexanecarboxylic acid

C8H14O2

结构：COC(=O)c1sc(C#CC(C)(C)C)cc1NC1CCN(C(=O)OC(C)(C)C)CC1

HCID66603530

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C1CCN(C(=O)OC(C)(C)C)CC1

HCID58114112

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7f97df7b492f4552aecd3f2fc23d8fa2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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