Use of carbon‐13 NMR to identify known natural products by querying a nuclear magnetic resonance database—An assessment

Abstract

The quick identification of known organic low molecular weight compounds, also known as structural dereplication, is a highly important task in the chemical profiling of natural resource extracts. To that end, a method that relies on carbon‐13 nuclear magnetic resonance (NMR) spectroscopy, elaborated in earlier works of the author's research group, requires the availability of a dedicated database that establishes relationships between chemical structures, biological and chemical taxonomy, and spectroscopy. The construction of such a database, called acd_lotus, was reported earlier, and its usefulness was illustrated by only three examples. This article presents the results of structure searches carried out starting from 58 carbon‐13 NMR data sets recorded on compounds selected in the metabolomics section of the biological magnetic resonance bank (BMRB). Two compound retrieval methods were employed. The first one involves searching in the acd_lotus database using commercial software. The second one operates through the freely accessible web interface of the nmrshiftdb2 database, which includes the compounds present in acd_lotus and many others. The two structural dereplication methods have proved to be efficient and can be used together in a complementary way.

Influence of Crosslink Density on Electrical Performance and Rheological Properties of Crosslinked Polyethylene

“…The existence of branches results in the irregular arrangement of polyethylene molecules, leading to low crystallinity, poor toughness and tensile strength, as well as a lower melting point. Generally, branching has an adverse effect on the properties of polymeric materials, and the higher the degree of branching and complexity of branches, the greater the impact [ 16 , 17 , 18 , 19 ]. Therefore, determining the degree of branching is crucial for characterizing the physical properties of polyethylene and subsequently evaluating the performance of polyethylene products.…”

1H-NMR Metabolomic Study of the Mushroom Pleurotus djamor for the Identification of Nematocidal Compounds

“…The search was filtered for metabolites that have been isolated from edible mushrooms, mainly from the genus Pleurotus. In addition, for the search and prediction of 1 H and 13 C chemical shifts, the freely available online programs NMRSHIFTDB2 and NMRDB2 were used [29,30]. The search results showed that the proton signals at δ = 5.6 and δ = 7.38 ppm and the 13 C with which they are connected match the uracil chemical shifts (Table 6 and Figure 7).…”

Anti-Toxoplasma gondii screening of eight species and bio-guided identification of metabolites of Elaeis guineensis leaves, a preliminary study

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