Enhanced automated structure elucidation by inclusion of two-bond specific data
Article first published online: 1 JUN 2010
Copyright © 2010 John Wiley & Sons, Ltd.
Magnetic Resonance in Chemistry
Volume 48, Issue 8, pages 571–574, August 2010
How to Cite
Cheatham, S. F., Kline, M., Sasaki, R. R., Blinov, K. A., Elyashberg, M. E. and Molodtsov, S. G. (2010), Enhanced automated structure elucidation by inclusion of two-bond specific data. Magn. Reson. Chem., 48: 571–574. doi: 10.1002/mrc.2622
- Issue published online: 9 JUL 2010
- Article first published online: 1 JUN 2010
- Manuscript Accepted: 28 APR 2010
- Manuscript Revised: 21 APR 2010
- Manuscript Received: 25 MAR 2010
- structure elucidation;
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. Copyright © 2010 John Wiley & Sons, Ltd.