HRID1552626

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID8857

Ethyl acetate

C4H8O2

HCID2757925

2-Chloro-1-(thiophen-2-yl)ethan-1-one

C6H5ClOS

结构：COc1ccc(C(OC(=O)C2CN3CCC2CC3)c2ccccc2)cc1

HCID70925768

未命名化合物

PRODUCTS

生成物

HCID312

Chloride

Cl-

结构：COc1ccc(C(OC(=O)C2C[N+]3(CC(=O)c4cccs4)CCC2CC3)c2ccccc2)cc1

HCID70673759

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-43d0ff4da97f4b44abc381523528ae08
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

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