“Structural discrimination from in-situ measurement of 1DCH and 2DHH RDCs” by Núria Marcó, R. R. Gil and Teodor Parella. Magnetic Resonance in Chemistry 2017, DOI:
A fast RDC-assisted strategy involving the simultaneous determination of scalar and total coupling constants from a single 1JCH/2JHH-resolved NMR spectrum is reported. It is shown that the concerted use of the directly measured 1DCH (for all CHn multiplicities) and 2DHH residual dipolar couplings allows an on-the-fly assignment of diastereotopic CH2 protons, as well as of an efficient discrimination between all eight possible diastereoisomeric structures of strychnine, which contains six stereocenters.
Pulse Programs Code for Bruker:
Data set Example:
“ 1JCH NMR Profile: Identification of key structural features and functionalities by visual observation and direct measurement of one-bond proton-carbon coupling constants” by Núria Marcó, A.A. Souza, Pau Nolis, Carlos Cobas, R. R. Gil and Teodor Parella. Journal of Organic Chemistry 2017, 276 : 37.42. DOI: 10.1021/acs.joc.6b02873
A user-friendly NMR interface for the visual and accurate determination of experimental one-bond proton-carbon coupling constants (1JCH) in small molecules is presented. This intuitive 1JCH profile correlates directly delta(1H) and 1JCH facilitates the rapid identification and assignment of 1H signals belonging to key structural elements and functional groups. Illustrative examples are provided for some target molecules including terminal alkynes, strained rings, electronegative substituents or lone-pair bearing heteronuclei.