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Computer supported structure elucidation of polymethoxy- and polyacetoxyxanthones. V—13C NMR spectroscopy of substituted xanthones

✍ Scribed by A. W. Frahm; H. Hambloch

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
575 KB
Volume
19
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

A procedure for developing ^13^C NMR chemical shift additivity rules for all 136 polymethoxyxanthones and all 136 polyacetoxyxanthones, based on multiple linear regression analysis, is reported. The influence of steric interactions between the substituents on the chemical shifts of the carbon atoms in the xanthone ring system is discussed and included in the calculations of the additivity rules for the polymethoxyxanthones. The derived chemical shift increments are implemented into the computer program SEOX 1. The extended program, SEOX 2, allows an automated structure elucidation of polyhydroxy‐, polymethoxy‐ and polyacet‐oxyxanthones. The increments are tested using the leave‐one‐out method in conjunction with SEOX 2, and have been found to be very suitable for this purpose.

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