HRID1226345

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1049

Pyridine

C5H5N

HCID10296

(+/-)-2-Phenylpropionic acid

C9H10O2

HCID24386

Thionyl chloride

Cl2OS

HCID2760403

2-phenylpropanoyl chloride

C9H9ClO

结构：CC(=O)N1N=C(N)SC1(CCNS(C)(=O)=O)c1ccccc1

HCID67039184

未命名化合物

PRODUCTS

生成物

结构：CC(=O)N1N=C(NC(=O)C(C)c2ccccc2)SC1(CCNS(C)(=O)=O)c1ccccc1

HCID67039180

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4186cf7d8ffb47b7a3f97dfc4665e971
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

[C:23]([CH3:24])(=[O:25])[N:26]1[C:27]([c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)([CH2:38][CH2:39][NH:40][S:41](=[O:42])(=[O:43])[CH3:44])[S:28][C:29]([NH2:31])=[N:30]1.[S:51]([Cl:52])([Cl:53])=[O:54].[c:12]1([CH:13]([CH3:14])[C:15]([OH:16])=[O:17])[cH:18][cH:19][cH:20][cH:21][cH:22]1.[c:1]1([CH:7]([C:8](=[O:9])[Cl:10])[CH3:11])[cH:2][cH:3][cH:4][cH:5][cH:6]1.[cH:45]1[cH:46][cH:47][n:48][cH:49][cH:50]1>>[c:1]1([CH:7]([C:8](=[O:9])[NH:31][C:29]2=[N:30][N:26]([C:23]([CH3:24])=[O:25])[C:27]([c:32]3[cH:33][cH:34][cH:35][cH:36][cH:37]3)([CH2:38][CH2:39][NH:40][S:41](=[O:42])(=[O:43])[CH3:44])[S:28]2)[CH3:11])[cH:2][cH:3][cH:4][cH:5][cH:6]1