NMR Chemical Shift Prediction nmrshiftDB2

HOSE Codes Hierarchically Ordered Spherical Description of Environment Description of chemical environment in spheres centered on atom of interest 13C database access, spectrum prediction Average shifts of similar environments Wolfgang Bremser, Burghard Franke, Hans Wagner, “Chemical Shift Ranges in Carbon-13 NMR Spectroscopy,” Verlag Chemie, Weinheim, 1982

First Sphere – 2a *C – 2b *C – 2c C *C*CC( Second Sphere – 2a  3a *C – 2b  3b *C – 2c  3c =O –  3d C *C,*C,=O,C/ Third Sphere – 3a  4a *C –  4b X – 3b  4a *& (ring closure) – 3c  none – 3d  4c C –  4d C *CX,*&,,CC/