In this investigation, the structural, electronic properties, 13C and 1H NMR parameters and firsthyperpolarizability of Z-Ligustilide were explored. As well, the solvent effect on structural parameters, frontier orbital energies, electronic transitions, and 13C and 1H NMR parameters was illustrated based on Polarizable Continuum Model (PCM).These consequences specify that the polarity of solven...

1-substituted 1H-tetrazoles were efficiently synthesized under solvent-free conditions from the reaction of primary amines, triethylorthoformate, and sodium azide in the presence of Cu/C as a heterogeneous catalyst. Various amines including aromatic and heteroaromatic amines were used to afford the corresponding products in good to excellent yields. The characterization of corresponding product...

A new homologous series of linear aliphatic polyesters, such as poly (cis-2- butenylene carboxylate)S, PBms (m is the number of methylene groups in the acid component, m=2-8 have been synthesized by direct polyesterification reactions in anisole, as solvent. FT-IR, 400 MHz H- NMR, C-NMR and elemental analysis were used to establish the structure of polyesters. Molecular weight distributi...

Today, most investigations of the plant metabolome tend to be based on either nuclear magnetic resonance (NMR) spectroscopy or mass spectrometry (MS), with or without hyphenation with chromatography. Although less sensitive than MS, NMR provides a powerful complementary technique for the identification and quantification of metabolites in plant extracts. NMR spectroscopy, well appreciated by ph...

A powerful feature of macromolecular structure analysis by NMR spectroscopy is its potential for automation.1,2 It has been recognized for some time that many of the interactive tasks carried out by an expert in the process of spectral analysis could, in principle, be carried out more efficiently and rapidly by computational systems. Manual methods of protein data analysis often involve using l...

Over the past decade, metabolomics has emerged as an important technique for systems biology. Measuring all the metabolites in a biological system provides an invaluable source of information to explore various cellular processes, and to investigate the impact of environmental factors and genetic modifications. Nuclear magnetic resonance (NMR) spectroscopy is an important method routinely emplo...

13C NMR isotopomer analysis is a powerful method for measuring metabolic fluxes through pathways intersecting in the tricarboxylic acid cycle. However, the inherent insensitivity of 13C NMR spectroscopy makes application of isotopomer analysis to small tissue samples (mouse tissue, human biopsies, or cells grown in tissue culture) problematic. (1)H NMR is intrinsically more sensitive than 13C N...

NMR binding assays are routinely applied in hit finding and validation during early stages of drug discovery, particularly for fragment-based lead generation. To this end, compound libraries are screened by ligand-observed NMR experiments such as STD, T1ρ, and CPMG to identify molecules interacting with a target. The analysis of a high number of complex spectra is performed largely manually and...

a new series of thiazolidinedione derivatives were synthesized. the structures of these compounds were established by means of ir, 1h-nmr and elemental analysis. all of the compounds were screened for antidiabetic activity on albino rats. most of the compounds showed significant antidiabetic activity when compared with the standard drug glibenclamide.

Semiochemicals are often produced in infinitesimally small quantities, so their isolation requires large amounts of starting material, not only requiring significant effort in sample preparation, but also resulting in a complex mixture of compounds from which the bioactive compound needs to be purified and identified. Often, compounds cannot be unambiguously identified by their mass spectra alo...