S3 HMBC: Spin-State-Selective HMBC for accurate measurement of homonuclear coupling constants. Application to strychnine yielding thirteen hitherto unreported JHH
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S3 HMBC : Spin-State-Selective HMBC for accurate measurement of homonuclear coupling constants. Application to strychnine yielding thirteen hitherto unreported JHH. / Kjaerulff, Louise; Benie, Andrew J.; Hoeck, Casper; Gotfredsen, Charlotte H.; Sørensen, Ole W.
In: Journal of Magnetic Resonance, Vol. 263, 01.02.2016, p. 101-107.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - S3 HMBC
T2 - Spin-State-Selective HMBC for accurate measurement of homonuclear coupling constants. Application to strychnine yielding thirteen hitherto unreported JHH
AU - Kjaerulff, Louise
AU - Benie, Andrew J.
AU - Hoeck, Casper
AU - Gotfredsen, Charlotte H.
AU - Sørensen, Ole W.
PY - 2016/2/1
Y1 - 2016/2/1
N2 - A novel method, Spin-State-Selective (S3) HMBC, for accurate measurement of homonuclear coupling constants is introduced. As characteristic for S3 techniques, S3 HMBC yields independent subspectra corresponding to particular passive spin states and thus allows determination of coupling constants between detected spins and homonuclear coupling partners along with relative signs. In the presented S3 HMBC experiment, spin-state selection occurs via large one-bond coupling constants ensuring high editing accuracy and unequivocal sign determination of the homonuclear long-range relative to the associated one-bond coupling constant. The sensitivity of the new experiment is comparable to that of regular edited HMBC and the accuracy of the J/RDC measurement is as usual for E.COSY and S3-type experiments independent of the size of the homonuclear coupling constant of interest. The merits of the method are demonstrated by an application to strychnine where thirteen JHH coupling constants not previously reported could be measured.
AB - A novel method, Spin-State-Selective (S3) HMBC, for accurate measurement of homonuclear coupling constants is introduced. As characteristic for S3 techniques, S3 HMBC yields independent subspectra corresponding to particular passive spin states and thus allows determination of coupling constants between detected spins and homonuclear coupling partners along with relative signs. In the presented S3 HMBC experiment, spin-state selection occurs via large one-bond coupling constants ensuring high editing accuracy and unequivocal sign determination of the homonuclear long-range relative to the associated one-bond coupling constant. The sensitivity of the new experiment is comparable to that of regular edited HMBC and the accuracy of the J/RDC measurement is as usual for E.COSY and S3-type experiments independent of the size of the homonuclear coupling constant of interest. The merits of the method are demonstrated by an application to strychnine where thirteen JHH coupling constants not previously reported could be measured.
KW - HMBC
KW - J coupling constants
KW - RDC
KW - S HMBC
KW - Small molecules
U2 - 10.1016/j.jmr.2015.11.007
DO - 10.1016/j.jmr.2015.11.007
M3 - Journal article
AN - SCOPUS:84954515795
VL - 263
SP - 101
EP - 107
JO - Journal of Magnetic Resonance
JF - Journal of Magnetic Resonance
SN - 1090-7807
ER -
ID: 192043470