The Evolving Landscape of NMR Structural Elucidation [PDF]
MoleculesNuclear Magnetic Resonance (NMR) spectroscopy has long been a cornerstone in the structural elucidation of molecules, offering unique insights into atomic-level connectivity, conformation, and dynamics.
Josep Saurí
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A transformer based generative chemical language AI model for structural elucidation of organic compounds [PDF]
Journal of CheminformaticsFor over half a century, computer-aided structural elucidation systems (CASE) for organic compounds have relied on complex expert systems with explicitly programmed algorithms. These systems are often computationally inefficient for complex compounds due
Xiaofeng Tan
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Structural Elucidation of Hybutimibe
Chinese Journal of Magnetic ResonanceThe structure of hybutimibe was analyzed by ultraviolet absorption spectroscopy, infrared absorption spectroscopy, mass spectrometry, nuclear magnetic resonance (1H NMR, 13C NMR, DEPT, 1H-1H COSY, 1H-1H NOESY, 1H-13C HSQC and 1H-13C HMBC) spectroscopy ...
XU Xiaojie +6 more
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(2R,4S,5S)-5-Methoxy-4-methyl-3-oxohept-6-en-2-yl benzoate
IUCrData, 2021 The title compound, C16H20O4, was synthesized in the course of the total synthesis of fusaequisin A in order to verify and confirm the configurations of the stereogenic centers and to exclude the possibility of epimerization during the methylation ...
Ann-Christin Schmidt +2 more
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How Low Can It Go? ATR-FTIR Characterization of Compounds Isolated from Ginger at the Nanogram Level
Engineering Proceedings, 2023 This proof-of-concept study demonstrated the potential of attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy for the structural characterization of natural products when only very small quantities of the target compound are ...
Joel B. Johnson +3 more
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Structural elucidation of substrate-bound aminoglycoside acetyltransferase (3)-IIIa.
PLoS ONE, 2022 Canonical aminoglycosides are a large group of antibiotics, where the part of chemical diversity stems from the substitution of the neamine ring system on positions 5 and 6.
Michał Zieliński +3 more
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Pyoverdine Analysis – From High-resolution MS/MS Fragmentation to Ion Mobility Measurements
CHIMIA, 2023 Microorganisms produce iron chelators called siderophores that are a rich source for drug discovery or plant protective agents. Pyoverdines are a class of siderophores from fluorescent Pseudomonas members and consist of different peptide chains specific
Karoline Rehm +3 more
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Metabolites, 2021 The rapid and direct structural characterization of lipids proves to be critical for studying the functional roles of lipids in many biological processes.
Haiyan Lu +3 more
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Elucidating ‘undecipherable’ chemical structures using computer‐assisted structure elucidation approaches [PDF]
Magnetic Resonance in Chemistry, 2012 Structure elucidation using 2D NMR data and application of traditional methods of structure elucidation are known to fail for certain problems. In this work, it is shown that computer‐assisted structure elucidation methods are capable of solving such problems.
Williams, Antony +3 more
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Molecular Dynamics, Biological Study and Extractive Spectrophotometric Determination of Vanadium (V) - 2-methyl-8-quinolinol Complex [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2021 An extractive spectrophotometric method is developed for the trace determination of vanadium (V). 2-Methyl-8-quinolinol(MQ) reacts with vanadium(V) to form a 1:2 (V : MQ) light brown complex in an aqueous medium at 0.05 M CH3COOH concentration which is ...
Shiwani Singh +4 more
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