The hygrophorones, a class of cyclopentenones isolated from fruiting bodies of the genus Hygrophorus (basidiomycetes), show promising antifungal activity. While the constitution of 4,6-diacetylhygrophorone A(12) (3) and the relative configuration of the stereogenic centers in the cyclopentenone ring were elucidated using standard NMR and MS techniques, the relative configuration of the exocyclic stereogenic center could not be assigned. By introducing a sample of 3 into an alignment medium and measuring anisotropic NMR parameters, namely, residual dipolar couplings, we were able to unambiguously determine the relative configuration of all three stereogenic centers in 4,6-diacetylhygrophorone A(12) simultaneously by fitting several structure proposals to the experimental data.
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Math Biosci Eng
December 2024
Department of Mathematics, New Mexico Tech, New Mexico 87801, USA.
We present a modeling strategy to forecast the incidence rate of dengue in the department of Córdoba, Colombia, thereby considering the effect of climate variables. A Seasonal Autoregressive Integrated Moving Average model with exogenous variables (SARIMAX) model is fitted under a cross-validation approach, and we examine the effect of the exogenous variables on the performance of the model. This study uses data of dengue cases, precipitation, and relative humidity reported from years 2007 to 2021.
View Article and Find Full Text PDFJAMA Intern Med
January 2025
Department of Behavioral Science, The University of Texas MD Anderson Cancer Center, Houston.
Importance: The optimal configuration of a smoking cessation intervention in a lung cancer screening (LCS) setting has not yet been established.
Objective: To evaluate the efficacy of 3 tobacco treatment strategies of increasing integration and intensity in the LCS setting.
Design, Setting, And Participants: In this randomized clinical trial, LCS-eligible current smokers were randomized into 3 treatments: quitline (QL), QL plus (QL+), or integrated care (IC).
Chem Sci
December 2024
Department of Chemistry, Biology and Biotechnology, University of Perugia Via Elce di Sotto, 8 06123 Perugia Italy
The majority of enantioselective organocatalytic reactions occur in apolar or weakly polar organic solvents. Nevertheless, the influence of solute-solvent van der Waals forces on the relative kinetics of competitive pathways remains poorly understood. In this study, we provide a first insight into the nature and strength of these interactions at the transition state level using advanced computational tools, shedding light into their influence on the selectivity.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Department of Physics, Institute for Sustainable Energy and Environment, Virginia Commonwealth University, Richmond, VA, 23284, USA.
We propose a new stable three-dimensional (3D) porous and metallic boron nitride anode material, named h-BN, with good ductility for sodium-ion batteries (SIBs). Based on first-principles calculations and a tight-binding model, we demonstrate that the metallicity originates from the synergistic contribution of the p-orbital of the sp-hybridized B and N atoms, while the ductility is due to the unique configurations of B-B and N-N dimers in the structure. More importantly, this boron nitride allotrope exhibits a high reversible capacity of 582.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Institute of Functional Interfaces (IFG), Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen, Germany.
Within the framework of surface-adsorbate interactions relevant to chemical reactions of spent nuclear fuel, the study of actinide oxide systems remains one of the most challenging tasks at both the experimental and computational levels. Consequently, our understanding of the effect of their unique electronic configurations on surface reactions lags behind that of d-block oxides. To investigate the surface properties of this system, we present the first infrared spectroscopy analysis of carbon monoxide (CO) interaction with a monocrystalline actinide oxide, UO(111).
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