Subject: Re: NMR prediction

From: "Ananikov V.P." <[email-masked]>
Date: Mon, 23 Dec 96 21:25:37 +0300

On Wed, 18 Dec 1996 08:54:32 +0100 (MET), 
Gianluca Sbardella  <[email-masked]> wrote:

>
>
>Dear colleagues,
>I'm looking for a good program (freeware) for the prediction of NMR
>spectra of given structures.Can anybody help me?
>Any reference (ftp sites or eveything else..) would be appreciated.
>Thank you a lot in advance,
>
>Gianluca Sbardella
>

Dear Dr. Gianluca,

  If you are looking for nmr software a good point to start is 
  NMR Software List prepared by P.Lundberg ([email-masked]) 
  available at:                
           http://www.chem.umu.se/divisions/fk/EduNMRSoft.html

  For practical purpose, it is good to begining with the programs 
  calculating chemical shift with additivity relationships, usually they 
  are simple and easy to use. I think there is no freeware in this class 
  of programs because of for increasing accuracy a very large data base 
  with experimental chemical shifts is needed.

  You can try ACD/CNMR for 13C and ACD/HNMR for 1H chemical shift 
  prediction. ACD/CNMR v1.0, 1995 uses an internal data base with over 
  than 120,000 experimental chemical shifts and calculates 13C NMR spectra 
  for almost any drawn structure. Demos are available at: 
                         http://www.acdlabs.com 

  The people interesting in additional information about ACD Inc. products 
  may subscribe to ACDLabs_prog mailing list. 
  To receive more info send an e-mail with HELP in the body of the letter 
  to:  
                      [email-masked]

  (some authors of ACD/NMR package are subscribed to this list).

Happy new year!

best wishes,
Valentin.

Valentin P. Ananikov  (Post-Graduate Student)
NMR Laboratory
N.D. Zelinsky Institute of Organic Chemistry
Leninsky Prospect 47
Moscow  117913
Russia
e-mail: [email-masked]
Fax     (095) 135 5328 
Phone   (095) 135 9094, (095) 938 3536