Dear friends,
We recently had an unexpected molecular structure that was finally
revealed by X-ray. Looking back at the structure, it is clear that we
did not write out the exhaustive possible working structures from the
substructures we obtained from NMR experiments, in fact, we never expect
a normally extremely strong bond would break and rearrange in the
synthesis, otherwise, we would have catch that structure from NMR
easily.
This get me to wonder if there is any software out there that take
pieces of substructures with loose ends as input, and assemble all the
possible working structures which will include the true structure. With
all the working structures at hand, it will be easy to exclude the wrong
ones and find the best candidate. Does anyone know if any programs with
this kind of function exist?
Thanks.
Wei.
Wei Li, Ph.D.
Assistant Professor and Director of NMR Facility
Department of Pharmaceutical Sciences
College of Pharmacy
University of Tennessee Health Science Center
847 Monroe Ave., room 327A
Memphis, TN 38163
901-448-7532 (Phone)
901-448-6828 (FAX)
Received on Tue Aug 02 2005 - 18:12:42 MST