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/