Agilent 1H-19F Analyses on the 400-MR handbook
Contents
1. 1H 19F Analyses on the Agilent 400 MR Data Sheet Introduction Agilent s 400 MR when equipped with an Automated Triple Broadband ATB or AutoSwitchable ASW probe is ideal for analyses of compounds containing SE such as drug precursors The following experiments are available 1 dimensional 1 D fluorine decoupled proton spectra 1 D proton decoupled fluorine spectra and 2 D protonfluorine through bond and through space correlation Key Benefits Simplified spectra Reduced complexity 8F and H NMR data analyses give you faster fluorine moiety confirmation e Easy to configure These applications are included on a standard 400 MR when equipped with a standard ATB or ASW probe No special hardware or cabling required e Easy to use All calibrations and experimental parameters are included in the standard Agilent MR Workstation software available with the 400 MR e Robust and reliable The ATB and ASW probes have dual tuned H F coils and require minimal mechanical operation whee Agilent Technologies Studying Compounds Containing 1 F The use of 9F in place of H nuclei can radically alter the ADME properties of a drug and is widely used in the drug dis covery process 1 NMR is a valuable tool to ensure that a fluorine moiety remains intact and in the correct posi tion through a synthetic procedure The standard Agilent 400 MR is capable of analyzing compounds containing 19F constituents2. T T T T a E a I 6 05 5 95 5 85 ppm 4 10 4 02 3 94 ppm l l l l l l l 6 2 6 0 5 8 5 6 5 4 5 2 5 0 4 8 4 6 4 4 4 2 4 0 ppm 1H observe www agilent com Product specifications and descriptions in this document are subject to change without notice Agilent Technologies Inc 2011 Published in USA February 1 2011 Publication Number SI 0984 Agilent Technologies
3. when equipped with an ATB or ASW probe Simplified Spectra In NMR data acquisition H and 9F couple to each other often creating complex splitting patterns Using the 400 MR spectra can be simplified by decoupling techniques resulting in clearer assignments more visible impurites and more reliable confirmations Information Rich Data The 400 MR is also capable of perform ing experiments that define the position of a 19F within a molecule by correlating through space and through bond H F information Applications Include e Drug discovery organic synthesis confirmation e Drug development purity analyses e Metabolite identification and quantitation The Agilent 400 MR can be used to pro vide useful structural information on compounds containing F moieties For the molecule shown the vertical lines indicate the spectral elements attrib uted to each nucleus The bottom spec trum in each group of four shows the coupled data the top spectrum shows the simplification obtained through decoupled data Reference 1 For example see Kitteringham et al Annu Rev Pharmacol Toxicol 2001 41 443 126 88 126 126 98 ppm 138 78 19F observe 138 88 ppm ppm ppm y EN l l L o EN 6 05 5 95 5 85 ppm 4 10 4 02 3 94 ppm 62 60 58 56 54 52 50 48 46 44 42 40 ppm
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Agilent 1H 19F Analyses on the 400 MR handbook