HRID285299

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID260

Hydrogen Bromide

BrH

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

3 次

HCID4296

1-[3-(Trifluoromethyl)phenyl]-piperazine

C11H13F3N2

HCID7909

4-Methyl-2-pentanone

C6H12O

HCID19660

Carbonate

CO3-2

HCID30165

Iodide ion

I-

HCID81531

Diisopropylethylamine

C8H19N

HCID14726990

未命名化合物

PRODUCTS

生成物

结构：Cc1nc(-c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)cs1

HCID14727014

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4ae9c98628b240bcac6dcfb26ac53478
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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