Friday 23 May 2008

NMR prediction

Here is another pretty cool tool, prediction of 1H NMR spectra.

This is the spectrum of the substance from last post as predicted there. It looks kind of like the real one and none of the shifts are off more than .5 ppm.

The original author's homepage has a better design but the second plugin is not working in my browser.


Lightnir said...

You are using Firefox, right? If so you can use the tool on the second page. For this simply install MDL Chime for windows and then copy the file npchime.dll from the IE plugins directory to the Firefox plugins directory. [source]

Nice tools, but it seams that they fail on predict chemical shifts for protons bonded to nitrogen. Or am I doing something wrong?

Felix said...

yeah, like this it works, thank you

actually I tried it just on this one substance. but I could imagine that acidic hydrogens have larger error margins

Felix said...

it seems that acidic Hs are just ignored because it is assumed that the solvent will exchange them for Ds