13C-NMR spectra of santalol derivatives: A comparison of DFT-based calculations and database-oriented prediction techniques

Magnetic Resonance in Chemistry

Volumn 47, Issue 9, 2009, Pages 720-726

  Stappen, Iris ^a   Buchbauer, Gerhard ^a   Robien, Wolfgang ^a   Wolschann, Peter ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

13C NMR spectroscopy; Chemical shift prediction; DFT calculations; Epi santalol; Hose code; MP2 calculations; Neural network; Stereochemistry; Structure revision; santalol

Indexed keywords

CHEMICAL SHIFT; FORECASTING; HOSE; NETWORK CODING; NEURAL NETWORKS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

13C NMR SPECTROSCOPY; CHEMICAL SHIFT PREDICTION; DENSITY-FUNCTIONAL THEORY CALCULATIONS; EPI-Β-SANTALOL; HOSE-CODE; MP2 CALCULATIONS; NEURAL-NETWORKS; NMR SPECTRUM; STRUCTURE REVISION; Β-SANTALOL;

DENSITY FUNCTIONAL THEORY;

EID: 68649109411     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.2452     Document Type: Article

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