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Three novel quinoline alkaloids from Tetradium glabrifolium and their antibacterial activities.
Chem Biodivers
January 2025
Guizhou Medical University, State Key Laboratory of Functions and Applications of Medicinal Plants, , 550014, 436831, Guiyang, CHINA.
Three novel quinoline alkaloids, tetradiunitiside A (1), tetradiunitiside B (2), glycohaplopine-6-O-α-L-rhamnopyranoside (3), along with eight known ones (4-11) were isolated from the fruits of Tetradium glabrifolium. Their structures were inferred by IR, 1D NMR and 2D NMR and HR-ESI-MS spectra. All the isolated compounds were evaluated for the antibacterial activities.
View Article and Find Full Text PDFAlkaloids and lignans isolated from Alisma orientale exhibit anti-pulmonary fibrosis activities by modulating an apoptotic signaling pathway.
Phytochemistry
January 2025
School of Pharmacy, Henan University of Chinese Medicine, Zhengzhou 450046, P.R. China; The Engineering and Technology Center for Chinese Medicine Development of Henan Province, Zhengzhou 450046, P. R. China; Collaborative Innovation Center for Chinese Medicine and Respiratory Diseases by Henan Province and Ministry of Education of China. Zhengzhou 450046, P.R. China. Electronic address:
From the tuber of Alisma orientale (Sam.) Juzep. (Alismataceae), twenty-four compounds were isolated, including six (1, 2, 3, 10, 14, and 17) that were not yet characterized.
View Article and Find Full Text PDFBenchmark of Density Functional Theory in the Prediction of C Chemical Shielding Anisotropies for Anisotropic Nuclear Magnetic Resonance-Based Structural Elucidation.
J Chem Theory Comput
January 2025
Research Unit of Structural Chemistry & Computational Biophysics, Leibniz-Forschungsinstitut für Molekulare Pharmakologie, Berlin 13125, Germany.
Density functional theory (DFT) calculations have emerged as a powerful theoretical toolbox for interpreting and analyzing the experimental nuclear magnetic resonance (NMR) spectra of chemical compounds. While DFT has been extensively used and benchmarked for isotropic NMR observables, the evaluation of the full chemical shielding tensor, which is necessary for interpreting residual chemical shift anisotropy (RCSA), has received much less attention, despite its recent applications in the structural elucidation of organic molecules. In this study, we present a comprehensive benchmark of carbon shielding anisotropies based on coupled cluster reference tensors taken from the NS372 benchmark data set.
View Article and Find Full Text PDFBased on the biologically active heterocycle quinoline, we successfully synthesized a series of quinoline-based dihydrazone derivatives (3a-3d). H NMR, C NMR, ESI-HRMS, IR, element analysis, UV/Vis spectroscopy and fluorescence spectroscopy were performed to comprehensively characterize their chemical structures, spectral properties and stability. Nitrosamine impurities were not detected in 3a-3d, and the systemic toxicological assessment indicated that the toxicity of 3a-3d was lower.
View Article and Find Full Text PDFFive racemic phthalides from the aerial parts of Lycopodiastrum casuarinoides and their neuroprotective activities.
Phytochemistry
January 2025
Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, Hunan, 410013, China. Electronic address:
Five racemic phthalides (1-5), including four undescribed phthalides monomers [(+)-1, (+)-2, (-)-2 and (-)-3], four undescribed phthalide dimers [(+)-4, (-)-4, (+)-5 and (-)-5], together with two known compounds [(-)-1 and (+)-3], were isolated from the aerial parts of Lycopodistrum casuarinoides. Their chemical structures were delineated by extensive spectroscopic data (UV, 1D/2D NMR, HRESIMS), in combination with the comparison of the experimental and calculated electronic circular dichroism spectra, calculated spin-spin coupling constants, and calculated NMR. All compounds were reported from Lycopodiaceae family for the first time.
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