HRID152820

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID6342

Acetonitrile

C2H3N

HCID231360

Piperazin-2-one

C4H8N2O

HCID2724942

未命名化合物

HCID25918857

1-(3-Methoxy-4-nitrophenyl)piperidin-4-one

C12H14N2O4

PRODUCTS

生成物

结构：COc1cc(N2CCC(N3CCNC(=O)C3)CC2)ccc1[N+](=O)[O-]

HCID59452970

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7bbe664e822e42d1b8a76117bdefda92
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

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