scholarly journals Taxonomy-Focused Natural Product Databases for Carbon-13 NMR-Based Dereplication

Analytica ◽  
2021 ◽  
Vol 2 (3) ◽  
pp. 50-56
Author(s):  
Jean-Marc Nuzillard
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Natural Products ◽  
Magnetic Resonance ◽  
General Purpose ◽  
Construction Process ◽  
Search Results ◽  
Magnetic Resonance Data ◽  
Database Construction ◽  
Resonance Data ◽  
Medicinal Drugs

The recent revival of the study of organic natural products as renewable sources of medicinal drugs, cosmetics, dyes, and materials motivated the creation of general purpose structural databases. Dereplication, the efficient identification of already reported compounds, relies on the grouping of structural, taxonomic and spectroscopic databases that focus on a particular taxon (species, genus, family, order, etc.). A set of freely available python scripts, CNMR_Predict, is proposed for the quick supplementation of taxon oriented search results from the naturaL prOducTs occUrrences database (LOTUS, lotus.naturalproducts.net) with predicted carbon-13 nuclear magnetic resonance data from the ACD/Labs CNMR predictor and DB software (acdlabs.com) to provide easily searchable databases. The database construction process is illustrated using Brassica rapa as a taxon example.

scholarly journals Taxonomy-focused Natural Product Databases for Carbon-13 NMR-based Dereplication

2021 ◽  
Author(s):  
Jean-Marc Nuzillard
Keyword(s):  
Natural Products ◽  
Natural Product ◽  
Brassica Rapa ◽  
General Purpose ◽  
Construction Process ◽  
Renewable Sources ◽  
Search Results ◽  
Database Construction ◽  
Nmr Data ◽  
Medicinal Drugs

The recent revival of the study of organic natural products as renewable sources of medicinal drugs, cosmetics, dyes, and materials motivated the creation of general-purpose structural databases. Dereplication, the efficient identification of already reported compounds, relies on the grouping of structural, taxonomic and spectroscopic databases that focus on a particular taxon (species, genus, family, order…). A set of freely available python scripts, CNMRPredict, is proposed for the quick supplementation of taxon-oriented search results from the LOTUS database (lotus.naturalproducts.net) with predicted carbon-13 NMR data from the ACD/Labs (acdlabs.com) CNMR predictor and DB software to provide easily searchable databases. The database construction process is illustrated using Brassica rapa as taxon example.

Methods to Determine Phytopharmaceuticals in Tobacco and Tobacco Products. 4th Report: A Procedure to Determine Vamidothion and its Metabolites/Methoden zur Bestimmung von Phytopharmaka in Tabak und Tabakerzeugnissen: IV. Mitteilung: Ein Bestimmungsverfahren fuer Vamidothion und seine Metaboliten

1977 ◽  
Vol 9 (2) ◽  
Author(s):  
A.N. Sagredos ◽  
R. Moser
Keyword(s):  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Acetic Acid ◽  
Magnetic Resonance ◽  
Aluminium Oxide ◽  
Nuclear Magnetic Resonance Data ◽  
Gas Chromatograph ◽  
Tobacco Products ◽  
Magnetic Resonance Data ◽  
Resonance Data

AbstractBased on previous work (7) a method to simultaneously determine vamidothion [I], vamidothion-sulfoxide [II] and vamidothion sulfone [III] in tobacco has been developed. The compounds are extracted with water/acetone/acetic acid from the tobacco, cleansed over an aluminium oxide column and then determined on the gas chromatograph with the specific sulphur detector. Rates of recovery are 70 % - 92 %, the determination level is 0.1 ppm. Mass spectrometry and nuclear magnetic resonance data of vamidothion [I], vamidothion-sulfoxide [ II ] and vamidothion-sulfone [III] are given.

Lignans of western red cedar (Thuja plicata Donn). VI. Dihydroxythujaplicatin methyl ether

1967 ◽  
Vol 45 (3) ◽  
pp. 305-309 ◽  
Author(s):  
Harold MacLean ◽  
Koji Murakami
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Methyl Ether ◽  
Degradation Products ◽  
Parent Compound ◽  
Thuja Plicata ◽  
Red Cedar ◽  
Magnetic Resonance Data ◽  
Resonance Data ◽  
Thuja Plicata Donn

Proof of structure is presented for another lignan of the thujaplicatin series, 2,3-dihydroxy-2-(4″-hydroxy-3″,5″-dimethoxybenzyl)-3-(4′-hydroxy-3′-methoxybenzyl)-butyrolactone (I) (dihydroxythujaplicatin methyl ether). Analytical and spectral (ultraviolet, infrared, and nuclear magnetic resonance) data on derivatives and degradation products, in addition to the parent compound, are presented.

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