Issue 47, 2014
From the journal:

Organic & Biomolecular Chemistry

The impact of LR-HSQMBC very long-range heteronuclear correlation data on computer-assisted structure elucidation†

K. A. Blinov,a   A. V. Buevich,b   R. T. Williamsonc  and  G. E. Martin*c  

* Corresponding authors

a Molecule Apps, LLC, Wilmington, DE 19808, USA

b Merck Research Laboratories, Process & Analytical Chemistry, NMR Structure Elucidation, Kenilworth, NJ 07033, USA

c Merck Research Laboratories, Process & Analytical Chemistry, NMR Structure Elucidation, Rahway, NJ 07065, USA
E-mail: gary.martin2@merck.com

Abstract

The impact of LR-HSQMBC very long-range nJCH heteronuclear shift correlation data as a supplement to HMBC data as input for the computer-assisted structure elucidation program, Structure Elucidator®, is assessed for the first time. The severely proton-deficient xanthone antibiotic cervinomycin A2 and the alkaloid staurosporine were employed as a model compounds.

Graphical abstract: The impact of LR-HSQMBC very long-range heteronuclear correlation data on computer-assisted structure elucidation

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Article information

DOI
https://doi.org/10.1039/C4OB01418A
Article type
Communication
Submitted
07 Jul 2014
Accepted
15 Sep 2014
First published
16 Sep 2014

Org. Biomol. Chem., 2014,12, 9505-9509

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The impact of LR-HSQMBC very long-range heteronuclear correlation data on computer-assisted structure elucidation

K. A. Blinov, A. V. Buevich, R. T. Williamson and G. E. Martin, Org. Biomol. Chem., 2014, 12, 9505 DOI: 10.1039/C4OB01418A

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