HRID303676

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID1049

Pyridine

C5H5N

HCID1140

Toluene

C7H8

HCID8857

Ethyl acetate

C4H8O2

HCID20330

4-Methylcyclohexanecarboxylic acid

C8H14O2

结构：COC(=O)c1sc(C#CC(C)(C)C)cc1NC1CCC(n2ccnn2)CC1

HCID24988980

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)C1CCC(n2ccnn2)CC1

HCID59859161

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2791bc6daf544bf394b3d9d621d973e7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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