Tag Archives: RDCs

Discrimination of stereoisomers with RDCs

2017-01-24Our PublicationsHSQC-JRES, J-resolved, PMMA_gels, RDCsNúria

“Structural discrimination from in-situ measurement of ¹D_CH and ²D_HH 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 ¹J_CH/²J_HH-resolved NMR spectrum is reported. It is shown that the concerted use of the directly measured ¹D_CH (for all CH_n multiplicities) and ²D_HH 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:

¹J_CH/²J_HH-resolved

Data set Example:

Strychnine

PhD Thesis by Laura Castañar: Pulse Programs and Data Set Examples

2015-05-31Methods & Applications, News from the SeRMN, NMR Events & Courses, Our Publications, Our Researchaligned-media, coupling-constants, enantiodifferentiation, enhanced resolution, full sensitivity, heteronulear coupling constants, HOBS, HOBS-HSQC, HOBS-HSQC-TOCSY, HOBS-HSQMBC, HOBS-TOCSY, homodecoupling, homonuclear decoupling, HSQC, HSQMBC, J-resolved, multi-slice selection, multiple frequency pulses, NUS, one-bond proton-carbon coupling constants, perfect HSQC, PhD Thesis, PIP experiments, proton-carbon coupling constants, proton-proton coupling constants, pure in-phase signals, Pure shift, quantitative nmr, RDCs, Relaxation times, residual dipolar couplings, resolution enhancement, SAPS-HSQC, sensitivity enhancement, sign of coupling constants, spectral aliasing, T1-relaxation, T2-relaxation, two-bonds proton-proton coupling constantsLaura

Development and application of modern pure shift NMR techniques and improved HSQC/HSQMBC experiments

In the following links one can find Data Set Examples of each Publication presented in the Thesis Work, as well as the corresponding Pulse Program Code for Bruker. All 2D spectra have been previously phased and 2ii, 2ir, and 2ri files removed, otherwise data sets would be too big. Continue reading PhD Thesis by Laura Castañar: Pulse Programs and Data Set Examples →

Master thesis on NMR methods to mesure residual proton-carbon dipolar couplings in small molecules

2012-10-02Methods & Applications, News from the SeRMN, Our Researchaligned-media, poly(methyl-methacrylate), proton-carbon coupling constants, RDCs, strained aligning gelsLaura

Last September I defended my Master thesis entitled: “Medida de Acoplamientos Dipolares Residuales en Moléculas Orgánicas”

In recent years the use of Residual Dipolar Couplings (RDCs) has had a huge impact on the structure determination of biological macromolecules by Nuclear Magnetic Resonance (NMR). Its usefulness in determining the structure of small/medium-size organic compounds is increasingly more recognized. Continue reading Master thesis on NMR methods to mesure residual proton-carbon dipolar couplings in small molecules →

Presentations to the Ibero-American NMR & GERMN Bienal & Iberian NMR joint meeting

2012-09-21News from the SeRMN, NMR Events & Courses, Our Publications, Our Researchaligned-media, HSQMBC, IPAP, metabolomics, poly(methyl-methacrylate), proton-carbon coupling constants, RDCs, strained aligning gelsJosep

Next week several SeRMN members will present our research work at the IV Ibero-American NMR – VI GERMN Bienal – III Iberian NMR joint meeting that will take place in Aveiro (Portugal) from 25^th to 28^th September. Find below a summary of our contributions.

Continue reading Presentations to the Ibero-American NMR & GERMN Bienal & Iberian NMR joint meeting →

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