Abstract
1,3-Dimethylated hydrocarbon segments are common as structural elements in conformationally flexible natural products. 13C NMR properties of molecules containing such segments can be reproduced well by a combination of molecular mechanics and density functional (SOSDFPT/IGLO) calculations based on MM3 geometries. 13C NMR chemical shifts and 13C–13C coupling constants are calculated for the individual conformers and are Boltzmann weighted according to MM3 energies, and information about conformer equilibria in solution is obtained. The population averaged values of chemical shifts differ in a characteristic manner for diastereomeric compounds, and thus can help in making assignments of the relative configuration of such natural products.
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