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The Search for the Optimal Methodology for Predicting Fluorinated Cathinone Drugs NMR Chemical Shifts.
Molecules
December 2024
Institute of Earth Sciences, Faculty of Natural Sciences, University of Silesia in Katowice, 60, Będzińska, 41-200 Sosnowiec, Poland.
Cathinone and its synthetic derivatives belong to organic compounds with narcotic properties. Their structural diversity and massive illegal use create the need to develop new analytical methods for their identification in different matrices. NMR spectroscopy is one of the most versatile methods for identifying the structure of organic substances.
View Article and Find Full Text PDFH-F cross-polarization magic angle spinning dynamic nuclear polarization NMR investigation of advanced pharmaceutical formulations.
J Magn Reson
December 2024
Oral Product Development, Pharmaceutical Technology & Development, Operations, AstraZeneca, Gothenburg, Sweden.
A new 3.2 mm H-F-X magic angle spinning dynamic nuclear polarization NMR (MAS DNP-NMR) probe was developed with a unique coil design with separate radiofrequency channels for H excitation and C or F detection to enable acquisition of H-F cross-polarization (CP) MAS experiments, direct-detected F spectra with proton decoupling, and acquisition on C with simultaneous double decoupling on the H and 19F channels as well as H-F-C double-CP experiments under low temperature MAS DNP conditions. We use these sequences to study AZD2811, which is an active pharmaceutical ingredient (API), in its pure dry state as well as in its corresponding drug delivery formulation consisting of drug-loaded polymeric nanoparticles (PNPs).
View Article and Find Full Text PDFIn-cell NMR reveals metabolic adaptations in central carbon pathways driving antibiotic tolerance in Typhimurium.
Anal Methods
January 2025
Department of Health Technology, Technical University of Denmark, 2800 Kgs, Lyngby, Denmark.
Antibiotic tolerance presents a significant challenge in eradicating bacterial infections, as tolerant strains can survive antibiotic treatment, contributing to the recurrence of infections and the development of resistance. However, unlike antibiotic resistance, tolerance is not detectable by standard susceptibility assays such as minimal inhibitory concentration (MIC) tests. Consequently, antibiotic tolerance often goes unnoticed in clinical settings.
View Article and Find Full Text PDFGas-phase conformational landscape and ring-puckered structure of 1-aminoindane.
Chemphyschem
January 2025
Universidad de Valladolid Facultad de Ciencias, Química Física y Química Inorgánica, SPAIN.
Indane-based molecules are effective scaffolds for different pharmaceutical products, so it is relevant to analyze the relation between structure and functionality in indane derivatives. Here, we have characterized the conformational landscape and molecular structure of 1-aminoindane in the gas phase using chirped-excitation Fourier-transform microwave spectroscopy and computational methods. The rotational spectrum confirmed the presence of two conformers, which were identified based on their rotational constants and 14N nuclear quadrupole coupling tensor elements.
View Article and Find Full Text PDFThe inductive effect does not explain electron density in haloacetates: are our textbooks wrong?
Chem Sci
December 2024
College of Science, Engineering and Environment, University of Newcastle Callaghan NSW 2308 Australia.
The inductive effect is a central concept in chemistry and is often exemplified by the p values of acetic acid derivatives. The reduction in p is canonically attributed to the reduction in the electron density of the carboxylate group through the inductive effect. However, wave functional theory calculations presented herein reveal that the charge density of the carboxylate group is not explained by the inductive effect.
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