Structure determination, correction, and disproof of marine macrolide natural products by chemical synthesis

2021 ◽  
Author(s):  
Haruhiko Fuwa
Keyword(s):  
Natural Products ◽  
Nmr Spectroscopy ◽  
Chemical Synthesis ◽  
Structure Determination ◽  
Structure Elucidation ◽  
Limited Availability

Despite significant advances in NMR spectroscopy, structure elucidation of natural products, especially stereochemically complex polyketides with limited availability, is still a challenging task for chemists. Recent examples of structure determination,...

Strategies and Tools for Structure Determination of Natural Products Using Modern Methods of NMR Spectroscopy

ChemInform ◽  
2005 ◽  
Vol 36 (47) ◽  
Author(s):  
Bross-Walch Nadja ◽  
Till Kuehn ◽  
Detlef Moskau ◽  
Oliver Zerbe
Keyword(s):  
Natural Products ◽  
Nmr Spectroscopy ◽  
Structure Determination ◽  
Modern Methods

Strategies and Tools for Structure Determination of Natural Products Using Modern Methods of NMR Spectroscopy

2005 ◽  
Vol 2 (2) ◽  
pp. 147-177 ◽  
Author(s):  
Nadja Bross-Walch ◽  
Till Kühn ◽  
Detlef Moskau ◽  
Oliver Zerbe
Keyword(s):  
Natural Products ◽  
Nmr Spectroscopy ◽  
Structure Determination ◽  
Modern Methods

Structure elucidation of proton-deficient natural products by NMR spectroscopy

Planta Medica ◽  
2014 ◽  
Vol 80 (10) ◽  
Author(s):  
G Martin ◽  
T Williamson ◽  
S Groscurth ◽  
T Kühn
Keyword(s):  
Natural Products ◽  
Nmr Spectroscopy ◽  
Structure Elucidation

Computational methods for NMR and MS for structure elucidation III: More advanced approaches

2019 ◽  
Vol 4 (9) ◽  
Author(s):  
Gabin T. M. Bitchagno ◽  
Serge Alain Fobofou Tanemossu
Keyword(s):  
Natural Products ◽  
Computational Methods ◽  
Structure Determination ◽  
Structure Elucidation ◽  
Nuclear Overhauser Effect ◽  
Structure Identification ◽  
Molecular Formula ◽  
Automated Identification ◽  
Fragmentation Patterns

Abstract The structural assignment of natural products, even with the very sophisticated one-dimensional and two-dimensional (1D and 2D) spectroscopic methods available today, is still a tedious and time-consuming task. Mass spectrometry (MS) is generally used for molecular mass determination, molecular formula generation and MS/MSn fragmentation patterns of molecules. In the meantime, nuclear magnetic resonance (NMR) spectroscopy provides spectra (e. g. 1 H, 13C and correlation spectra) whose interpretation allows the structure determination of known or unknown compounds. With the advance of high throughput studies, like metabolomics, the fast and automated identification or annotation of natural products became highly demanded. Some growing tools to meet this demand apply computational methods for structure elucidation. These methods act on characteristic parameters in the structural determination of small molecules. We have numbered and herein present existing and reputed computational methods for peak picking analysis, resonance assignment, nuclear Overhauser effect (NOE) assignment, combinatorial fragmentation and structure calculation and prediction. Fully automated programs in structure determination are also mentioned, together with their integrated algorithms used to elucidate the structure of a metabolite. The use of these automated tools has helped to significantly reduce errors introduced by manual processing and, hence, accelerated the structure identification or annotation of compounds.

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