Investigation of N-(2-oxo-2H-chromen-3-carbonyl)cytisine’s Molecular Structure in Solution
Kopbalina K. Adekenova A. Shaimerdenova Z. Kairatova Z. Shakarimova K. Pankin D. Smirnov M. Kishkentayeva A. Artykbayeva M. Jalmakhanbetova R.
October 2025Multidisciplinary Digital Publishing Institute (MDPI)
Molecules
2025#30Issue 20
Cytisine and coumarin derivatives are promising for the creation of new drugs with antiarrhythmic, antiepileptic, antidiabetic, anti-inflammatory, and antimicrobial effects. In this study, the molecular structure of the cytisine and coumarin derivative in solution, a recently synthesized substance N-(2-oxo-2H-chromen-3-carbonyl)cytisine, was studied by NMR and UV-Vis absorption spectroscopies accompanied by a theoretical study based on density functional theory. The existence of four stable conformers associated with the rotation of the cytisine part relative to the coumarin part due to a sufficiently flexible intermediate part has been demonstrated. Their energy and concentrations were estimated. In the 1H and 13C NMR spectra, peaks were found that correspond to individual conformers and groups of conformers. The UV-visible absorption spectrum also revealed spectral features associated with different conformers. It was shown that the obtained results are consistent with earlier studies about conformational state identification in cytisine derivatives functionalized with flexible parts. The obtained theoretical and experimental results provide useful spectroscopic information for such conformer identification in this and structurally similar substances.
conformer , coumarine , cytisine , density functional theory , NMR spectroscopy , UV-Vis absorbance
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Department of Physics and Nanotechnology, Buketov Karaganda University, Universitetskaya 28, Karaganda, 100024, Kazakhstan
School of Pharmacy, Karaganda Medical University, Karaganda, 100012, Kazakhstan
Center for Optical and Laser Materials Research, St. Petersburg State University, Ulianovskaya 5, St. Petersburg, 198504, Russian Federation
Faculty of Physics, St. Petersburg State University, Universitetskaya Nab. 7/9, St. Petersburg, 199034, Russian Federation
Department of Chemistry, Faculty of Natural Sciences, L.N. Gumilyov Eurasian National University, Astana, 010000, Kazakhstan
Department of Physics and Nanotechnology
School of Pharmacy
Center for Optical and Laser Materials Research
Faculty of Physics
Department of Chemistry
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