HRID198543

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID260

Hydrogen Bromide

BrH

HCID313

Hydrochloric Acid

ClH

2 次

HCID702

Ethanol

C2H6O

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

3 次

HCID4296

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

C11H13F3N2

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

2 次

HCID19660

Carbonate

CO3-2

HCID30165

Iodide ion

I-

HCID794886

未命名化合物

PRODUCTS

生成物

结构：Nc1nc(-c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)cs1

HCID14211436

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9c47c2a6a3c24b0a80ba3eddd4acb98c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[BrH:1].[C:52]([O:53][CH2:54][CH3:55])(=[O:56])[CH3:57].[CH3:34][CH2:35][N:36]([CH2:37][CH3:38])[CH2:39][CH3:40].[CH3:50][OH:51].[CH3:58][CH2:59][O:60][C:61](=[O:62])[CH3:63].[CH3:64][CH2:65][OH:66].[Cl:2][CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8](-[c:11]2[n:12][c:13]([NH2:16])[s:14][cH:15]2)[cH:9][cH:10]1.[ClH:17].[ClH:49].[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-:48].[Na+:41].[Na+:42].[Na+:47].[O-:43][C:44](=[O:45])[O-:46]>>[CH2:3]([CH2:4][c:5]1[cH:6][cH:7][c:8](-[c:11]2[n:12][c:13]([NH2:16])[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