Present paper deals with the examination of Balaban F and G indices for estimating (13)C NMR chemical shift sums of alkanes. Set of 66 alkanes were used for this purpose, which have been divided into training set (50 compounds) and test set (16 compounds). The results have shown that Balaban G Index along with connectivity indices yields the best model. The model is analyzed for the defect due to colinearity using Ridge parameters. The most appropriate model is a three-parametric model found containing [Formula: see text], [Formula: see text], and G as correlating parameters. The results have been critically examined based on variety of statistical parameters.
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http://dx.doi.org/10.1007/s12539-015-0003-4 | DOI Listing |
Curr Org Synth
January 2025
Department of Chemistry, Constituent Govt. College, (MJP. Rohilkhand University Bareilly) Hasanpur, (UP), 244241, India.
Introduction: Quinazoline holds significant importance in pharmaceutical chemistry, which is included in a range of drugs, clinical contenders, and bioactive compounds. N-contain-ing heterocyclic compounds of quinazoline have a wide and distinct range of biopharmaceutical activities.
Methods: A series of newly synthesized heterocyclic compounds, namely, N-(4-substituted ben-zylidene)-2-(2-aminothiazol-4-yl)-6-methylquinazolin-3(4H)-amines (3a'-3e') and N-(4-substi-tuted benzylidene)-2-(2-aminooxazol-4-yl)-6-methylquinazolin-3(4H)-amines (3a-3e), were synthesized starting from 6-methylquinazolin-3(4H)-amine and 4-substituted benzaldehyde and their antibacterial and antifungal properties were evaluated.
Curr Top Med Chem
January 2025
Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, B. P 7955 Casablanca, Morocco.
Background: The search for new antifungal agents is critical due to the rising resistance of fungal pathogens to existing treatments. This study focuses on the synthesis and evaluation of a novel compound, 1-benzyl-5-methyl-1H-pyrazole-3-carboxylic acid (compound L1), as a potential antifungal agent.
Methods: Compound L1 was synthesized and characterized using a range of analytical techniques, including 1H^1H1H NMR, 13C^{13}C13C NMR, FT-IR, GC-MS, and X-ray single crystal diffraction (XRD).
Food Chem
January 2025
Laboratory for Functional Foods and Human Health, Center for Excellence in Post-Harvest Technologies, North Carolina Agricultural and Technical State University, NC Research Campus, 500 Laureate Way, Kannapolis, North Carolina 28081, United States. Electronic address:
Barley (Hordeum vulgare L.; Poaceae), the second most important grain after wheat, contains phenolamides, specifically hordatines and their agmatinated precursors. Hordatines are the unique compounds found in barley, consumption of which is associated with beneficial effects for human health.
View Article and Find Full Text PDFJ Biomol NMR
January 2025
Research Unit Molecular Biophysics, Leibniz-Forschungsinstitut für Molekulare Pharmakologie, Robert- Rössle-Straße 10, 13125, Berlin, Germany.
Chemical shift assignments of large membrane proteins by solid-state NMR experiments are challenging. Recent advancements in sensitivity-enhanced pulse sequences, have made it feasible to acquire H-detected 4D spectra of these challenging protein samples within reasonable timeframes. However, obtaining unambiguous assignments remains difficult without access to side-chain chemical shifts.
View Article and Find Full Text PDFRSC Adv
January 2025
Faculty of Systems Engineering, Wakayama University 930 Sakaedani Wakayama 640-8510 Japan
C NMR chemical shifts ((C)) were analysed MO theory, together with the origin, using (C), (C) and (C), where C was selected as the standard for the analysis since (C: C) = 0 ppm. An excellent relationship was observed between (C) and the charges on C for (C, C, C, C and C) and (C, CH , CH and CH). However, such a relationship was not observed for the carbon species other than those above.
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