HRID303948

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID6344

Dichloromethane

CH2Cl2

HCID6406

2-Hydroxy-2-methylpropanenitrile

C4H7NO

HCID8471

Triethylamine

C6H15N

HCID24386

Thionyl chloride

Cl2OS

HCID458095

5-methylcyclohexane-1,3-dione

C7H10O2

HCID18979827

未命名化合物

PRODUCTS

生成物

结构：CC1CC(=O)C(C(=O)c2ccc(OS(C)(=O)=O)cc2Cl)C(=O)C1

HCID15029321

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-40ee0154c580498faecd54e8ef9b1a8a
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

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