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From NMR Spectra to Structure
(Wiley, 2013-11)
This article discusses the existing methods to correlate NMR parameters describing the high resolution NMR spectra of liquids and solid systems with their structural parameters. Those methods are divided into direct and ...
Detailed H-1 and C-13 NMR structural assignment and relative stereochemistry determination for three new and one known semi-synthetic sesquiterpene lactones
(ELSEVIER SCIENCE BVAMSTERDAM, 2012)
In this work is described a complete H-1 and C-13 NMR analysis for a group of four sesquiterpene lactones, three previously unknown. The unequivocal assignments were achieved by H-1 NMR, C-13{H-1} NMR, gCOSY. gHMQC, gHMBC ...
Teaching NMR spectra analysis with nmr.cheminfo.org
Teaching spectra analysis and structure elucidation requires students to get trained on real problems. This involves solving exercises of increasing complexity and when necessary using computational tools. Although desktop ...
Complete 1H and 13C NMR structural assignments for five semi-synthetic eremantholides
(2021-11-15)
Five eremantholides were prepared from natural furanoheliangolides by reductions with Stryker's reagent, in previous works. We thus decided to perform a detailed and complete assignment of all 1H and 13C NMR data for those ...
Complete assignment of the 13C NMR spectra of 4,4-dimethylanthracene-1,9,10(4H)-trione and the regioisomeric monomethyl derivatives
(2000)
The 1H and 13C NMR spectra of a set of structurally related tricyclic quinones consisting of 4,4-dimethylanthracene-1,9,10(4H)-trione (1), 4,4,6,7-tetramethylanthracene-1,9,10(4H)-trione (2) and the regioisomers 4,4,5-(3), ...
Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations
(Wiley VCH Verlag, 2016-06)
The calculations of NMR properties of molecules using quantum chemical methods have deeply impacted several branches of organic chemistry. They are particularly important in structural or stereochemical assignments of ...
Structural elucidation of a new sesquiterpene alcohol by comparative NMR Studies
(ACG Publications, 2020)
The Polarization Propagator Approach as a Tool to Study Electronic Molecular Structures from High-Resolution NMR Parameters
(Elsevier, 2013)
Polarization propagators (PP) are powerful theoretical tools that allow carrying out a deep analysis of the electronic mechanisms underlying any molecular response property. The inner projections of the PP and contributions ...
Automated NMR structure determination and disulfide bond identification of the myotoxin crotamine from Crotalus durissus terrificus
(Elsevier B.V., 2005-12-01)
Crotamine is one of four major components of the venom of the South American rattlesnake Crotalus durissus terrificus. Similar to its counterparts in the family of the myotoxins, it induces myonecrosis of skeletal muscle ...
Automated NMR structure determination and disulfide bond identification of the myotoxin crotamine from Crotalus durissus terrificus
(Elsevier B.V., 2005-12-01)
Crotamine is one of four major components of the venom of the South American rattlesnake Crotalus durissus terrificus. Similar to its counterparts in the family of the myotoxins, it induces myonecrosis of skeletal muscle ...