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  • Configurational assignment  (1)
  • Keywords: Computer-assisted structure elucidation  (1)
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  • 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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  • 2
    Electronic Resource
    Electronic Resource
    Cocon: From NMR Correlation Data to Molecular Constitutions (1997)
    Springer
    Journal of molecular modeling 3 (1997), S. 364-368 
    Details
    ISSN: 0948-5023
    Keywords: Keywords: Computer-assisted structure elucidation ; Constitutional analysis ; HMBC ; ADEQUATE ; NMR software
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The constitutional assignment of natural products by NMR spectroscopy is usually based on 2D NMR experiments like COSY, HSQC, and HMBC. In this paper, the resulting connectivity information is used as input for the new structure generating program Cocon which both improves and dramatically accelerates the process of constitutional assignment. Cocon allows to quantify the value of connectivity information (2D NMR correlation data) for structure elucidation problems. Applying Cocon, it is systematically evaluated to which degree the NMR experiments COSY, 1H,13C-HMBC and 1,1-ADEQUATE constrain the number of constitutions compatible with the data sets of two secondary metabolites from marine sponges.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s008940050052
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    Paper (German National Licenses)
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