HRID1566741

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID923

Sodium ion

Na+

HCID6365

1,1-Dichloroethane

C2H4Cl2

HCID2724942

未命名化合物

HCID2756810

tert-Butyl 3-methylpiperazine-1-carboxylate

C10H20N2O2

结构：O=Cc1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2

HCID22648162

未命名化合物

PRODUCTS

生成物

结构：CC1CN(C(=O)OC(C)(C)C)CCN1Cc1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2

HCID22648157

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-21df855ca18a422588bff71870daa608
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

[C:29](=[O:30])([O:31][C:32]([CH3:33])([CH3:34])[CH3:35])[N:36]1[CH2:37][CH:38]([CH3:42])[NH:39][CH2:40][CH2:41]1.[C:43]([O:44][BH-:45]([O:46][C:47](=[O:48])[CH3:49])[O:50][C:51](=[O:52])[CH3:53])(=[O:54])[CH3:55].[CH3:57][C:58](=[O:59])[OH:60].[Cl:1][c:2]1[c:3](-[c:8]2[c:9]3[c:14]([cH:15][c:16]([CH:18]=[O:19])[cH:17]2)[N:13]([c:20]2[c:21]([Cl:27])[cH:22][cH:23][cH:24][c:25]2[Cl:26])[C:12](=[O:28])[NH:11][CH2:10]3)[cH:4][cH:5][cH:6][cH:7]1.[Cl:61][CH:62]([Cl:63])[CH3:64].[Na+:56]>>[Cl:1][c:2]1[c:3](-[c:8]2[c:9]3[c:14]([cH:15][c:16]([CH2:18][N:39]4[CH:38]([CH3:42])[CH2:37][N:36]([C:29](=[O:30])[O:31][C:32]([CH3:33])([CH3:34])[CH3:35])[CH2:41][CH2:40]4)[cH:17]2)[N:13]([c:20]2[c:21]([Cl:27])[cH:22][cH:23][cH:24][c:25]2[Cl:26])[C:12](=[O:28])[NH:11][CH2:10]3)[cH:4][cH:5][cH:6][cH:7]1