Conformational Analysis of 1,5-Diaryl-3-Oxo-1,4-Pentadiene Derivatives: A Nuclear Overhauser Effect Spectroscopy Investigation

被引：5

作者：

Belov, Konstantin ^{[1
]}

Brel, Valery ^{[2
]}

Sobornova, Valentina ^{[1
]}

Fedorova, Irina ^{[1
]}

Khodov, Ilya ^{[1
]}

机构：

[1] Russian Acad Sci, GA Krestov Inst Solut Chem, Ivanovo 153045, Russia

[2] Russian Acad Sci, AN Nesmeyanov Inst Organoelement Cpds, Moscow 119334, Russia

来源：

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2023年 / 24卷 / 23期

基金：

俄罗斯科学基金会;

关键词：

NMR; structure; NOESY; conformation; SPATIAL STRUCTURE; COUPLING-CONSTANTS; NMR-SPECTRA; NOE; RELAXATION; CURCUMIN; ENHANCEMENT; DISTANCES; EXCHANGE; ACCURATE;

D O I：

10.3390/ijms242316707

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

1,5-Diaryl-3-Oxo-1,4-Pentadiene derivatives are intriguing organic compounds with a unique structure featuring a pentadiene core, aryl groups, and a ketone group. This study investigates the influence of fluorine atoms on the conformational features of these derivatives in deuterated chloroform (CDCl3) solution. Through nuclear magnetic resonance (NMR) spectroscopy and quantum chemical calculations, we discerned variations in interatomic distances and established predominant conformer proportions. The findings suggest that the non-fluorinated entity exhibits a uniform distribution across various conformer groups. The introduction of a fluorine atom induces substantial alterations, resulting in the predominance of a specific conformer group. This structural insight may hold the key to their diverse anticancer activities, previously reported in the literature.

引用

页数：19

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