NMR Structure Elucidation of Small Organic Molecules and Natural Products: Choosing ADEQUATE vs HMBC

2014 ◽  
Vol 77 (8) ◽  
pp. 1942-1947 ◽  
Author(s):  
Alexei V. Buevich ◽  
R. Thomas Williamson ◽  
Gary E. Martin
Keyword(s):  
Natural Products ◽  
Structure Elucidation ◽  
Organic Molecules ◽  
Nmr Structure ◽  
Small Organic Molecules

scholarly journals New Improvements in Automatic Structure Elucidation Using the LSD (Logic for Structure Determination) and the SISTEMAT Expert Systems

2010 ◽  
Vol 5 (5) ◽  
pp. 1934578X1000500 ◽  
Author(s):  
Bertrand Plainchont ◽  
Jean-Marc Nuzillard ◽  
Gilberto V. Rodrigues ◽  
Marcelo J. P. Ferreira ◽  
Marcus T. Scotti ◽  
...  
Keyword(s):  
Natural Products ◽  
Expert Systems ◽  
Structure Determination ◽  
Structure Elucidation ◽  
Organic Molecules ◽  
Computer Assisted ◽  
Small Organic Molecules ◽  
Automatic Structure ◽  
Structure Generator ◽  
Computer Assisted Structure Elucidation

This article describes the integration of the LSD (Logic for Structure Determination) and SISTEMAT expert systems that were both designed for the computer-assisted structure elucidation of small organic molecules. A first step has been achieved towards the linking of the SISTEMAT database with the LSD structure generator. The skeletal descriptions found by the SISTEMAT programs are now easily transferred to LSD as substructural constraints. Examples of the synergy between these expert systems are given for recently reported natural products.

scholarly journals Marine Natural Products from Indonesian Waters

Marine Drugs ◽  
2019 ◽  
Vol 17 (6) ◽  
pp. 364 ◽  
Author(s):  
Novriyandi Hanif ◽  
Anggia Murni ◽  
Chiaki Tanaka ◽  
Junichi Tanaka
Keyword(s):  
Natural Products ◽  
Marine Natural Products ◽  
Structure Elucidation ◽  
Organic Molecules ◽  
Biological Activities ◽  
Chemical Structures ◽  
Societal Benefits ◽  
Future Data ◽  
First Time ◽  
Extraordinary Feature

Natural products are primal and have been a driver in the evolution of organic chemistry and ultimately in science. The chemical structures obtained from marine organisms are diverse, reflecting biodiversity of genes, species and ecosystems. Biodiversity is an extraordinary feature of life and provides benefits to humanity while promoting the importance of environment conservation. This review covers the literature on marine natural products (MNPs) discovered in Indonesian waters published from January 1970 to December 2017, and includes 732 original MNPs, 4 structures isolated for the first time but known to be synthetic entities, 34 structural revisions, 9 artifacts, and 4 proposed MNPs. Indonesian MNPs were found in 270 papers from 94 species, 106 genera, 64 families, 32 orders, 14 classes, 10 phyla, and 5 kingdoms. The emphasis is placed on the structures of organic molecules (original and revised), relevant biological activities, structure elucidation, chemical ecology aspects, biosynthesis, and bioorganic studies. Through the synthesis of past and future data, huge and partly undescribed biodiversity of marine tropical invertebrates and their importance for crucial societal benefits should greatly be appreciated.

Recent advances in the structure elucidation of small organic molecules by the LSD software

2013 ◽  
Vol 51 (8) ◽  
pp. 447-453 ◽  
Author(s):  
Bertrand Plainchont ◽  
Vicente de Paulo Emerenciano ◽  
Jean-Marc Nuzillard
Keyword(s):  
Structure Elucidation ◽  
Organic Molecules ◽  
Small Organic Molecules ◽  
Recent Advances

scholarly journals The Advanced Floating Chirality Distance Geometry Approach―How Anisotropic NMR Parameters Can Support the Determination of the Relative Configuration of Natural Products

Marine Drugs ◽  
2020 ◽  
Vol 18 (6) ◽  
pp. 330
Author(s):  
Matthias Köck ◽  
Michael Reggelin ◽  
Stefan Immel
Keyword(s):  
Natural Products ◽  
Residual Dipolar Couplings ◽  
Organic Molecules ◽  
Structural Information ◽  
Distance Geometry ◽  
Relative Configuration ◽  
Small Organic Molecules ◽  
Configurational Analysis ◽  
Interproton Distances

The configurational analysis of complex natural products by NMR spectroscopy is still a challenging task. The assignment of the relative configuration is usually carried out by analysis of interproton distances from NOESY or ROESY spectra (qualitative or quantitative) and scalar (J) couplings. About 15 years ago, residual dipolar couplings (RDCs) were introduced as a tool for the configurational determination of small organic molecules. In contrast to NOEs/ROEs which are local parameters (distances up to 400 pm can be detected for small organic molecules), RDCs are global parameters which allow to obtain structural information also from long-range relationships. RDCs have the disadvantage that the sample needs a setup in an alignment medium in order to obtain the required anisotropic environment. Here, we will discuss the configurational analysis of five complex natural products: axinellamine A (1), tetrabromostyloguanidine (2), 3,7-epi-massadine chloride (3), tubocurarine (4), and vincristine (5). Compounds 1–3 are marine natural products whereas 4 and 5 are from terrestrial sources. The chosen examples will carefully work out the limitations of NOEs/ROEs in the configurational analysis of natural products and will also provide an outlook on the information obtained from RDCs.

Dual-optimized 1Jcc-edited 1,n-adequate: A novel NMR structure elucidation technique

Planta Medica ◽  
2014 ◽  
Vol 80 (10) ◽  
Author(s):  
M Reibarkh ◽  
M Senior ◽  
RT Williamson ◽  
GE Martin ◽  
W Bermel
Keyword(s):  
Structure Elucidation ◽  
Nmr Structure
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