User guide

> <SHIFT1>
2,9.61,0.0
> <SHIFT2>
3,8.92,0.0
The correction data for each molecule must appear after the molecule’s structural data. For example, if your SDF file
includes benzene, the NMR data must immediately follow the benzene structural data.
Updating the ChemNMR database
Once you have an SDF file that contains the supplementary, follow these steps to update the ChemNMR database:
1. Exit ChemBioDraw.
2. Locate the ChemBioDraw ChemNMR directory. By default, the directory is at:
C:\Documents and Settings\All Users\Application Data\ CambridgeSoft\ChemOffice2012\
ChemDraw\ChemNMR
3. Open a DOS prompt:
In Windows XP, go to Start>Run and enter cmd in the Run window. Click OK.
In Windows Vista, go to Start and enter cmd in the search field. Press the Enter key.
4. at the DOS prompt, navigate to the ChemNMR directory in step 2.
5. Enter the command:
MakeChemNMRUserDB.exe <input file> <resource directory> <output directory>
where
<input file> is the full path and filename of the SDF file that contains the correction data.
<resource directory> and <output directory> are the full path to the ChemNMR directory.
6. Restart ChemBioDraw.
Restoring default NMR data
To stop using your own data and restore ChemBioDraw to its original settings:
1. Exit ChemBioDraw.
2. Locate the ChemNMR directory.
3. Delete the files Ushiftdb5H1.txt and Usimilvecx.h1.
4. Restart ChemBioDraw.
Example supplementary data
The example below represents an SDF file that includes supplementary NMR data for two structures. The sup-
plementary data follows the structure data and is shaded gray for clarity.
ACD/Labs07190711112D
14 14 0 0 0 0 0 0 0 0 15 V2000
5.7578 -1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7578 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
ChemBioDraw 13.0
Chapter 9: Chemistry features 153 of 401