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Search: WFRF:(Szafranski P)

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  • Kasza, P., et al. (author)
  • Fluorescent triazolyl spirooxazolidines : Synthesis and NMR stereochemical studies
  • 2019
  • In: Journal of Molecular Structure. - : Elsevier. - 0022-2860 .- 1872-8014. ; 1183, s. 157-167
  • Journal article (peer-reviewed)abstract
    • Carbon-heteoratom chemistry is a method of choice for rapid construction of complex molecules. In the recent decade, its various applications flourished thanks to the click chemistry approach. Herein, we use a combination of C-X bond formation reactions to complete the synthesis of 1,2,3-triazolyl spirooxazolidines, bearing the fluorenylmethoxycarbonyl (fmoc) substituent. Thanks to the application of 2D-NMR spectroscopic methods and a multilevel computational approach, including a medicinal chemistry – inspired conformational search, PM7 semiempirical and DFT-based geometry optimization finalized with DFT-GIAO NMR shielding constant calculation, we were able to investigate the conformational space and assign cis/trans configuration in complex NMR spectra. For the obtained fmoc derivatives we recorded UV-VIS absorption and emission spectra. The obtained compounds contain pharmacophoric groups characteristic for endocannabinoid system modulators- CB1 receptor ligands or FAAH inhibitors.
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  • Szafranski, P. W., et al. (author)
  • Following the oxidation state of organosulfur compounds with NMR : Experimental data versus DFT calculations and database-powered NMR prediction
  • 2020
  • In: Journal of Molecular Structure. - : Elsevier. - 0022-2860 .- 1872-8014. ; 1202
  • Journal article (peer-reviewed)abstract
    • The thioether-sulfoxide-sulfone oxidation ladder is a feature significant for drug synthesis and medicinal chemistry. The studies presented herein showed the suitability of various NMR prediction methods for following the oxidation state of sulfur. Method accuracy and the value of additional information were evaluated. As a model for the study, a small set of novel terminal alkynes containing a thioether, sulfoxide or sulfone fragment and an n-alkyl chain was used. The compounds have been synthesized and investigated using H-1 and C-13 NMR spectroscopy, with 2D-NMR spectra providing the certainty of assignment. The experimental NMR spectra were confronted to chemical shifts calculated using the DFT-GIAO method and two generally available database-powered NMR prediction algorithms. The ability to correctly determine the oxidation state of sulfur using experimental and predicted NMR data is discussed, as well as the predictive power and accuracy of the prediction methods used. Additionally, the structure and conformational dynamics of the synthesized compounds are discussed using the DFT-based calculations results.
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  • Result 1-7 of 7

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