HRID169343

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID8857

Ethyl acetate

C4H8O2

HCID302154

3-(chloromethyl)-5-phenyl-1,2,4-oxadiazole

C9H7ClN2O

结构：O=C(OC1CN2CCC1CC2)C(Nc1ccccc1)c1ccccc1

HCID59401215

未命名化合物

PRODUCTS

生成物

HCID312

Chloride

Cl-

结构：O=C(OC1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)C(Nc1ccccc1)c1ccccc1

HCID178524674

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-20da61b2edb1423889152c8526993707
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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