HRID1562608

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID81531

Diisopropylethylamine

C8H19N

HCID67191677

未命名化合物

结构：CC(C)ON=C(C(=O)O)c1ccc(S(C)(=O)=O)c(Cl)c1

HCID91356830

未命名化合物

PRODUCTS

生成物

结构：CC(C)ON=C(C(=O)Nc1ccnn1C(=O)OC(C)(C)C)c1ccc(S(C)(=O)=O)c(Cl)c1

HCID91162060

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-540e6bb28b184d0b9ad7a8d9f176db4b
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:21]([CH3:22])([CH3:23])([CH3:24])[O:25][C:26](=[O:27])[n:28]1[n:29][cH:30][cH:31][c:32]1[NH2:33].[CH3:43][C:44]#[N:45].[CH:34]([N:35]([CH2:36][CH3:37])[CH:38]([CH3:39])[CH3:40])([CH3:41])[CH3:42].[Cl:1][c:2]1[cH:3][c:4]([C:12]([C:13](=[O:14])[OH:15])=[N:16][O:17][CH:18]([CH3:19])[CH3:20])[cH:5][cH:6][c:7]1[S:8](=[O:9])(=[O:10])[CH3:11]>>[Cl:1][c:2]1[cH:3][c:4]([C:12]([C:13](=[O:15])[NH:33][c:32]2[n:28]([C:26]([O:25][C:21]([CH3:22])([CH3:23])[CH3:24])=[O:27])[n:29][cH:30][cH:31]2)=[N:16][O:17][CH:18]([CH3:19])[CH3:20])[cH:5][cH:6][c:7]1[S:8](=[O:9])(=[O:10])[CH3:11]