Enhanced automated structure elucidation by inclusion of two-bond specific data.
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.
Cheatham
Steve F
SF
DuPont Crop Protection, Stine-Haskell Research Center, Newark, DE 19714, USA. steve.f.cheatham@usa.dupont.com
Kline
Mike
M
Sasaki
Ryan R
RR
Blinov
Kirill A
KA
Elyashberg
Mikhail E
ME
Molodtsov
Sergey G
SG