Fwd: CarboxylicAcidsNMRSpectra

Greetings:

This would have been helpful, probably, if her Yahoo account was still
active and she still needed a probable solution:

=========================================================================
Dear Maria Torres,

I helped a Russian company improve their NMR spectral estimation software.

Beta-alethine was a good example of a molecule capable of 5- and 6-membered
hydrogen bonding in which the molecule doubles back on itself to form a
hydrogen-bonded ring. Their spectral estimation software assignments were
way off on beta-alethine, which I discovered only after doing 2D proton and
carbon NMR. When I suggested an NMR correction to them for hydrogen
bonding, which takes into account the rigidity of the hydrogen-bonded ring,
however, the spectral shifts came out perfectly, and this could be use to
correct the estimated spectra of even much larger and much more complex
molecules that hydrogen-bonded.

One does have to have a good sense of how your 5- and 6-membered ring
structure organization prioritizes in more complex molecules to make it
work. This might be a Godsend to protein NMR if the process of hydrogen-
bonding can be automated to predict, say the secondary and tertiary
structures of proteins based upon their hydrogen-bonded organization,
which could be verified by X-ray crystallography in setting up the
algorithms to greatly improve interpretation in very complex molecules.

'T'would make a very interesting research project if it hasn't already
been done."

"mariatorres1983" <mariatorres1983@xxxxxxxxx> wrote:
    >
    > Hi guys. I'm stuck on an NMR problem. I see a broad peak at 11ppm,
    > which I think is a carboxylic acid. I then see 3 overlapping peaks,
    > the highest is at 2.6, the smallest is at 2.55, and a medium height
    > one at 2.69. The final peak is a very tall one at 2.1.If anyone can
    > suggest some good hints or starting places, I'd really appreciate
    > it. ALl the structures I've drawn out get close, but don't quite hit
    > the mark. Thanks,
    > Maria


-- 
Good Health and "Humor"al Immunity!
Galen
http://www.vitaletherapeutics.org/townlett.pdf
http://www.vitalethine.org/WAPFMetlTox.html