LR-HSQMBC: A sensitive NMR technique to probe very long-range heteronuclear coupling pathways

R. Thomas Williamson, Alexei V. Buevich, Gary E. Martin, Teodor Parella

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    74 Citations (Scopus)

    Abstract

    HMBC is one of the most often used and vital NMR experiments for the structure elucidation of organic and inorganic molecules. We have developed a new, high sensitivity NMR pulse sequence that overcomes the typical 2,3JCH limitation of HMBC by extending the visualization of long-range correlation data to 4-, 5-, and even 6-bond long-range nJCH heteronuclear couplings. This technique should prove to be an effective experiment to complement HMBC for probing the structure of proton-deficient molecules. The LR-HSQMBC NMR experiment can, in effect, extend the range of HMBC to provide data similar to that afforded by 1,n-ADEQUATE even in sample-limited situations. This is accomplished by optimizing responses for very small nJCH coupings as opposed to relying on the markedly less sensitive detection of long-range coupled 13C- 13C homonuclear pairs at natural abundance. DFT calculations were employed to determine whether the very long-range correlations observed for cervinomycin A2 were reasonable on the basis of the calculated long-range couplings. © 2014 American Chemical Society.
    Original languageEnglish
    Pages (from-to)3887-3894
    JournalJournal of Organic Chemistry
    Volume79
    Issue number9
    DOIs
    Publication statusPublished - 2 May 2014

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