Tag Archives: HSQC-JRES

Discrimination of stereoisomers with RDCs

“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: 10.1002/mrc.4575

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:

New interface to visualize and determine 1JCH.

 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 ParellaJournal 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.



RDC measurements and application

joceah_v081i019.inddApplication to the structural discrimination of small molecules containing multiple stereocenters. One-Shot determination of residual dipolar couplings.
Castañar, L.; Garcia, M.; Hellemann, E.; Nolis, P.; Gil, R.; Parella, T.


A novel approach for the fast and efficient structural discrimination of molecules containing multiple stereochemical centers is described. A robust Jresolved HSQC experiment affording highly resolved 1JCH/1TCHsplittings along the indirect dimension and homodecoupled 1H signals in the detected dimension is proposed. The experiment enables in-situ distinction of both isotropic and anisotropic components of molecules dissolved incompressed PMMA gels, allowing a rapid and direct one-shot determination of accurate residual dipolar coupling constants from a single NMR spectrum