HRID2162413

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6344

Dichloromethane

CH2Cl2

HCID8471

Triethylamine

C6H15N

HCID14284

N,N-Dimethylpyridin-4-amine

C7H10N2

HCID136174

4,4,4-Trifluoro-3-methylbutanoic acid

C5H7F3O2

HCID204484

Propylphosphonic acid

C3H9O3P

HCID66618357

未命名化合物

PRODUCTS

生成物

结构：CC(CC(=O)N1CCC(c2nc(C3=NOC(c4ccccc4F)C3)cs2)CC1)C(F)(F)F

HCID66618181

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fcc469acb43b4cdbba13bfd3cbff9e21
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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