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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,320 datasets
Five novel cyclic depsipeptides, named derbesiamides A–E, were isolated from the green alga Pedobesia sp. The planar structures were established using NMR and HRESI-TOFMS analyses, with absolute configurations determined via Marfey's analysis and synthetic comparisons. This dataset, shared by Towa Tsukamoto on figshare, expands the known chemical diversity of the Derbesiaceae family.
Five novel cyclic depsipeptides, named derbesiamides A–E, were isolated from the green alga Pedobesia sp. The planar structures were established using NMR and HRESI-TOFMS analyses, with absolute configurations determined via Marfey's analysis and synthetic comparisons. This dataset, shared by Towa Tsukamoto on figshare, expands the known chemical diversity of the Derbesiaceae family.
5.5 KB of molecular docking results for 10 candidate compounds targeting Matrix Metalloproteinase-9 (MMP-9) for cerebral ischemia therapy. The dataset was created by Jian Zhang and shared on figshare under a CC-BY-4.0 license, last updated in May 2026. It likely contains scores and metrics from a computational pipeline involving pharmacophore modeling, virtual screening, and ADMET analysis.
75 volatile flavor compounds were detected in Chinese Baijiu base liquor across five aging periods (1, 5, 10, 15, and 20 years). The dataset, created by Qing He and last updated in April 2026, tracks the concentration changes of esters, acids, alcohols, and polyphenols using GC-MS and metabolomic analysis. It provides a chemical profile to support research on the aging mechanisms of this traditional spirit.
75 flavor compounds were detected in Luzhou-flavor base liquor across five aging periods (1, 5, 10, 15, and 20 years). The dataset, created by Qing He and published on figshare in 2026, contains results from GC-MS, metabolomic analysis, and three-dimensional fluorescence spectroscopy to track compositional evolution. It provides a scientific foundation for understanding aging mechanisms and optimizing Baijiu processing.
A research document detailing the synthesis and biological evaluation of 15 novel thiazole-based compounds (8a-o) as potential anticancer agents. The study, authored by Lamya H. Al-Wahaibi and last updated in April 2026, includes results from single-dose and five-dose antiproliferative assays against the NCI 60 cell line panel, tubulin inhibition IC50 values, cell cycle analysis, and molecular docking studies. The data is shared under a CC-BY-4.0 license.
One undescribed triterpenoid and four novel triterpenoid saponins were isolated from the leaves of Eleutherococcus sessiliflorus. Their chemical structures were determined using spectroscopic data analysis, X-ray diffraction, and computational methods. The neuroprotective potential of these isolates was evaluated in an in vitro model of oxidative stress using HT22 mouse hippocampal neuron cells.
2.2 MB of data supporting research on interfacial mass and dissolution pathways. The dataset was authored by Junsoo HAN and last updated on May 28, 2026. It is provided in XLSX format under a CC-BY-4.0 license.
A curated dataset from the ChEMBL database used to identify and optimize potential 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGR) inhibitors. The data was analyzed through physicochemical descriptor profiling, exploratory data analysis, and principal component analysis, leading to the development of quantitative structure–activity relationship (QSAR) models. The dataset was authored by Priya Antony and last updated on 2026-04-30.
157 volatile compounds were identified in cigar tobacco leaves during a 30-day fermentation experiment. Gas chromatography–ion mobility spectrometry and microbiome sequencing were used to analyze flavor compounds and microbial community dynamics under different flavonoid treatments. The dataset, authored by Jian Zhang and licensed CC-BY-4.0, provides insights into how specific flavonoids modulate fermentation outcomes.
A research dataset from figshare details the anti-inflammatory and anti-arthritic potential of Saussurea costus, a plant used in traditional Chinese medicine. The study, authored by Janika Welzel, applies a thiol-reactive compound depletion method to identify electrophile-dependent and independent constituents. The data, last updated in May 2026, is contained within a 1.8 MB PDF file.
A text document authored by G. Den Boef of the University of Amsterdam, published on the paperswithcode platform. It provides recommendations for the usage of selective, selectivity, and related terms within the field of analytical chemistry. The specific content and length of the document are not detailed in the available metadata.
A phytochemical study of Impatiens macrantha isolated a new biflavan and nine known compounds. The new compound, macranthabiflavan A, exhibited potent α-glucosidase inhibitory activity with an IC50 of 13.08 μg/mL, stronger than the control acarbose. Molecular docking analysis revealed its binding affinity and mechanism of action.
Four ruthenium(II) polypyridyl complexes bearing the H2S-releasing donor GYY4137 were synthesized and characterized. Their photochemical reactivity was investigated, revealing a two-step ligand photodissociation process with long-lived intermediates. The dataset includes measurements of photochemical quantum yields and results from density functional theory calculations.
Piyusha S. Lotlikar uploaded this dataset to figshare on 2026-05-07. It contains data from a study investigating four synthesized ruthenium polypyridyl complexes as photoreleasing agents for the hydrogen sulfide donor GYY4137. The dataset includes results from NMR spectroscopy, X-ray crystallography, photochemical reactivity measurements, and density functional theory calculations.
Original experimental data from a study comparing pnictogen-bonding catalysts to tetrel-bonding catalysts, authored by Hao Chen of the University of Geneva. The dataset is hosted on the Papers with Code platform. The specific data volume and structure are not detailed in the available metadata.
DataverseNL Harvested Dataverse hosts original raw data from the characterization of a new gold complex with a covalently attached coumarin chromophore. The dataset includes spectroscopic measurements from photocatalytic trials and mechanistic studies. Author Liliana Capulín Flores contributed this data, last updated on July 6, 2026.
XYZ coordinate files for molecular structures used in the thesis "Activation mechanisms in homogeneous iron catalysis". The files are titled according to the thesis chapters they appear in. They were published by author Sardjan, A.S. via DataverseNL on 2026-07-06.
Electrospray ionisation time of flight mass spectrometry spectra display the relative abundance of detected ions across the m/z range for dengue and healthy cohorts. Data were acquired under identical instrumental conditions and are presented as representative scans in a 6.2 MB ZIP file. Abdul R. Anshad published the dataset on figshare with a CC-BY-4.0 license, last updated on 2026-05-12.
Resources from an author's version of a peer-reviewed paper accepted for publication in the Journal of Chemical Theory and Computation. The work is associated with Jan Hermann and focuses on van der Waals interactions within density functional theory. The final edited version is available via the DOI acs.jctc.7b01172.