Enhanced automated structure elucidation by inclusion of two-bond specific data

Magnetic Resonance in Chemistry : MRC
Steve F CheathamSergey G Molodtsov

Abstract

The availability of cryogenically cooled probes permits routine acquisition of data from low sensitivity pulse sequences such as inadequate and 1,1-adequate. We demonstrate that the use of cryo-probe generated 1,1-adequate data in conjunction with HMBC dramatically improves computer-assisted structure elucidation (CASE) both in terms of speed and accuracy of structure generation. In this study data were obtained on two dissimilar natural products and subjected to CASE analysis with and without the incorporation of two-bond specific data. Dramatic improvements in both structure calculation times and structure candidates were observed by the inclusion of the two-bond specific data.

References

May 23, 2006·Journal of Magnetic Resonance·Andrew J Benie, Ole W Sørensen

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Citations

Sep 17, 2013·Journal of Magnetic Resonance·Mikhail ReibarkhWolfgang Bermel
Apr 3, 2012·Journal of Pharmaceutical and Biomedical Analysis·Wendy ZhongGary E Martin
Mar 14, 2012·Journal of Pharmaceutical and Biomedical Analysis·Zoltán BéniCsaba Szántay
Mar 30, 2011·Journal of Pharmaceutical and Biomedical Analysis·Gary E Martin, David Sunseri
Sep 15, 2011·Magnetic Resonance in Chemistry : MRC·Gary E MartinKirill A Blinov
Sep 22, 2012·Magnetic Resonance in Chemistry : MRC·Gary E MartinR Thomas Williamson
Mar 15, 2011·Magnetic Resonance in Chemistry : MRC·Gary E MartinKirill A Blinov
Apr 1, 2011·Magnetic Resonance in Chemistry : MRC·Gary E MartinKirill A Blinov
Jan 20, 2012·Magnetic Resonance in Chemistry : MRC·Mikhail ElyashbergAntony Williams
Aug 30, 2012·Magnetic Resonance in Chemistry : MRC·Gary E MartinWolfgang Bermel
Jul 17, 2020·Phytochemical Analysis : PCA·Fyaz M D IsmailSatyajit D Sarker
Jan 8, 2013·Natural Product Reports·Rosemary C Breton, William F Reynolds
Feb 19, 2014·Magnetic Resonance in Chemistry : MRC·Alexander A MarchioneBreanna Conklin
Sep 4, 2015·Journal of Industrial Microbiology & Biotechnology·Changsheng WuGilles P van Wezel
Feb 5, 2016·Magnetic Resonance in Chemistry : MRC·Josep SauríGary E Martin
Nov 17, 2020·Magnetic Resonance in Chemistry : MRC·Mikhail Elyashberg, Dimitris Argyropoulos
Jan 25, 2021·Magnetic Resonance in Chemistry : MRC·Jeffrey RaabGary E Martin
Apr 16, 2021·Magnetic Resonance in Chemistry : MRC·Darcy C Burns, William F Reynolds
Sep 4, 2010·Journal of Natural Products·Bruce D Hilton, Gary E Martin
Feb 16, 2011·Magnetic Resonance in Chemistry : MRC·Jan SchramlPetra Kučerová

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