Wei,
TOF- MS will catch these problems and it is much quicker than the
substructure methods.
Thanks,
David Redwine
Dow Chemical
-----Original Message-----
> From: Wei Li [mailto:wli_at_utmem.edu]
> Sent: Tuesday, August 02, 2005 3:23 PM
> To: ammrl_at_ammrl.org
> Subject: programs to assemble substructures to form working structures in small molecules
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 Mon Aug 08 2005 - 09:09:53 MST