Molecular modeling annual

, Volume 3, Issue 8, pp 364–368 | Cite as

Cocon: From NMR Correlation Data to Molecular Constitutions

  • Thomas Lindel
  • Jochen Junker
  • Matthias Köck
ORIGINAL PAPER

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.

Keywords: Computer-assisted structure elucidation Constitutional analysis HMBC ADEQUATE NMR software 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1997

Authors and Affiliations

  • Thomas Lindel
    • 1
  • Jochen Junker
    • 2
  • Matthias Köck
    • 2
  1. 1.Pharmazeutisch-Chemisches Institut der Universität, Im Neuenheimer Feld 364, D-69120 Heidelberg, Germany; Phone: +49-6221-54-4857; Fax: +49-6221-54-6430 (lindel@convex.phazc.uni-heidelberg.de)DE
  2. 2.Institut für Organische Chemie, Johann Wolfgang Goethe Universität, Marie-Curie-Straße 11, D-60439 Frankfurt, Germany; Phone: +49-69-798-29143; Fax: +49-69-798-29128 (km@org.chemie.uni-frankfurt.de)DE

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