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NMR Chemical Shift Prediction

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

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NMR Chemical Shift Prediction

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  1. NMR Chemical Shift Prediction nmrshiftDB2

  2. 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, BurghardFranke, Hans Wagner, “Chemical Shift Ranges in Carbon-13 NMR Spectroscopy,” VerlagChemie, Weinheim, 1982

  3. 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/

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