HRID2345069

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID192794

Methyl beta-alanate

C4H9NO2

HCID498716

未命名化合物

结构：CC1CN(C(=O)COc2ccc(Cl)cc2C=O)C(C)CN1Cc1ccc(F)cc1

HCID21973328

未命名化合物

PRODUCTS

生成物

结构：COC(=O)CCNCc1cc(Cl)ccc1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C

HCID178500784

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bda238d891f54bbca67d324c5ff9ac1c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[C:38]([BH3-:39])#[N:40].[CH3:31][O:32][C:33]([CH2:34][CH2:35][NH2:36])=[O:37].[CH3:42][OH:43].[CH3:44][CH2:45][O:46][C:47](=[O:48])[CH3:49].[CH3:50][CH2:51][N:52]([CH2:53][CH3:54])[CH2:55][CH3:56].[CH3:57][C:58](=[O:59])[OH:60].[Cl:1][c:2]1[cH:3][cH:4][c:5]([O:10][CH2:11][C:12](=[O:13])[N:14]2[CH:15]([CH3:29])[CH2:16][N:17]([CH2:21][c:22]3[cH:23][cH:24][c:25]([F:28])[cH:26][cH:27]3)[CH:18]([CH3:20])[CH2:19]2)[c:6]([CH:7]=[O:8])[cH:9]1.[ClH:30].[Na+:41]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([O:10][CH2:11][C:12](=[O:13])[N:14]2[CH:15]([CH3:29])[CH2:16][N:17]([CH2:21][c:22]3[cH:23][cH:24][c:25]([F:28])[cH:26][cH:27]3)[CH:18]([CH3:20])[CH2:19]2)[c:6]([CH2:7][NH:36][CH2:35][CH2:34][C:33]([O:32][CH3:31])=[O:37])[cH:9]1