HRID1540792

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID30165

Iodide ion

I-

HCID87885

Propanoic acid, 2,2-dimethyl-, chloromethyl ester

C6H11ClO2

HCID5360545

Sodium

结构：O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccncc2)c1

HCID44250944

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)C(=O)OCOC(=O)c1cc(Cl)ccc1NC(=O)COCC(=O)Nc1cccc(-c2ccncc2)c1

HCID44251086

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3b986526ce594e09b9b22f9f8c9c29c2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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