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  • Computational method  (1)
  • Distance geometry  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Determination of the Relative Configuration of Organic Compounds Using NMR and DG: A Systematic Approach for a Model System (1997)
    Springer
    Journal of molecular modeling 3 (1997), S. 403-407 
    Details
    ISSN: 0948-5023
    Keywords: Keywords: NMR spectroscopy ; Distance geometry ; Floating chirality ; Configurational assignment
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The assignment of the configuration of natural products or organic compounds in general is often carried out by X-ray crystallography or chemical synthesis. NMR spectroscopy is often used only in a qualitative way in the context of configuration assignment. This paper will illuminate a systematic investigation of the combined use of NMR spectroscopy and distance geometry (DG) calculations for the determination of the relative configuration of an organic model compound. The NMR/DG approach allows to quantify configurational assignments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s008940050057
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    A COCON Analysis of Proton-Poor Heterocycles - Application ofCarbon Chemical Shift Predictions for the Evaluation of Structural Proposals (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 579-586 
    Details
    ISSN: 1434-193X
    Keywords: Structure elucidation ; Computational method ; Natural products ; HMBC ; Constitutional analysis ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: -The application of the new computer program COCON (Constitutions from Connectivities) to the 2D-NMR data sets of three different complex natural products is described. The investigated compounds are proton-poor and therefore underdetermined systems. For such molecules the number of possible constitutions and the computational speed of COCON are of interest. Our investigation is focused on how methods of 13C-NMR chemical shift prediction can assist chemists with regard to refining the selection among the constitutions proposed by COCON.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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