Re: AMMRL: Request from a colleague for NMR simulation software

From: banghao chen <chen_at_chem.fsu.edu>
Date: Wed, 11 Jul 2012 13:39:17 -0400

Hi Paul,

Your colleague probably can try MNova NMR Predict Desktops
(www.mestrelab.com), which predicts 13C NMR, but it predicts without
couplings. Also it's based on databases of assigned data, so it won't
be sophisticated enough to distinguish subtle structural differences.

Meanwhile, 2D NMR, such as HSQC or even INADEQUATE ( with C-13
labeling, it should be easier to acquire such spectra) probably could
be used if that is possible.

Good luck,

-- 
Banghao Chen, Ph.D.
Director of NMR Facility
Dept. Chemistry & Biochemistry
Florida State University
Tallahassee, Fl 32306-4390
Tel (850) 644-3334
Fax (850) 644-8281
chen_at_chem.fsu.edu
Quoting "Ralifo, Paul S." <ralifo_at_bu.edu>:
> Hello everyone,
>
> A colleague has made some C13 labeled small molecules (not all the  
> Carbons are C13 labelled) and would like to try and input the  
> observed chemical shifts and coupling constants and see what kind of  
> structures the software will predict. They had used ACD labs,  
> however, they couldn't get any information once they include the C13  
> labeled carbons. Does anyone know of any applications out there that  
> could do this?
> Any information will be greatly appreciated
>
>
> Thank you,
>
> Paul Ralifo, Ph.D.
> Chemical Instrumentation Center
> Department of Chemistry
> Boston University
> 590 Commonwealth Ave., Rm 299
> Boston, MA 02215
> T 617-353-4818
> F 617-353-6466
> ralifo_at_bu.edu<mailto:ralifo_at_bu.edu>
> www.bu.edu/chemistry/resources/cic<http://www.bu.edu/chemistry/resources/cic>
>
>
>
>
> --
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Received on Wed Jul 11 2012 - 07:50:51 MST