HRID168882

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

3 次

HCID6212

Chloroform

CHCl3

HCID19660

Carbonate

CO3-2

HCID24386

Thionyl chloride

Cl2OS

结构：O=C(O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12

HCID37541

Floctafenic acid

C17H11F3N2O2

HCID66040

Diethyl(2-ethylaminoethyl)amine

C8H20N2

PRODUCTS

生成物

结构：CCN(CC)CCN(CC)C(=O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12

HCID20520140

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-605936f2c6ac49aa8ed99cfe5392bd2b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH2:28]([CH3:29])[N:30]([CH2:31][CH2:32][NH:33][CH2:34][CH3:35])[CH2:36][CH3:37].[CH:48]([Cl:49])([Cl:50])[Cl:51].[ClH:3].[F:4][C:5]([c:6]1[cH:7][cH:8][cH:9][c:10]2[c:11]([NH:16][c:17]3[c:18]([C:19](=[O:20])[OH:21])[cH:22][cH:23][cH:24][cH:25]3)[cH:12][cH:13][n:14][c:15]12)([F:26])[F:27].[Na+:38].[Na+:39].[O-:40][C:41](=[O:42])[O-:43].[OH2:1].[OH2:2].[OH2:52].[S:44]([Cl:45])([Cl:46])=[O:47]>>[F:4][C:5]([c:6]1[cH:7][cH:8][cH:9][c:10]2[c:11]([NH:16][c:17]3[c:18]([C:19](=[O:21])[N:33]([CH2:32][CH2:31][N:30]([CH2:28][CH3:29])[CH2:36][CH3:37])[CH2:34][CH3:35])[cH:22][cH:23][cH:24][cH:25]3)[cH:12][cH:13][n:14][c:15]12)([F:26])[F:27]