Chapter 2.2. Correlations between Chemical Structures and NMR Data

  1. Prof. Dr. Johann Gasteiger
  1. Christoph Steinbeck

Published Online: 5 MAY 2008

DOI: 10.1002/9783527618279.ch42c

Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes

Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes

How to Cite

Steinbeck, C. (2003) Correlations between Chemical Structures and NMR Data, in Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes (ed J. Gasteiger), Wiley-VCH Verlag GmbH, Weinheim, Germany. doi: 10.1002/9783527618279.ch42c

Editor Information

  1. Computer-Chemie-Centrum and Institute, of Organic Chemistry, University of Erlangen-Nürnberg, Nägelsbachstraße 25, 91052 Erlangen, Germany

Publication History

  1. Published Online: 5 MAY 2008
  2. Published Print: 8 AUG 2003

ISBN Information

Print ISBN: 9783527306800

Online ISBN: 9783527618279

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Keywords:

  • nuclear magnetic resonance;
  • albeit ambiguous;
  • chemical shifts;
  • molecular structure;
  • spectroscopy databases

Summary

This chapter contains sections titled:

  • Introduction

  • NMR Databases

  • Spectrum Estimation

  • Neural Networks for Shift Prediction

  • Structure Validation by Quantum Mechanical Chemical Shift Calculation

  • Stereochemical Aspects

  • Conclusion