An Introduction to Database Building using NMRPredict DBA.

The key features of NMRPredict database building capability are:

SDF file format.

The same format is used for 1H, 13C and X nuclei. The SDF file format used for multiple entries is as follows, eg. for 13C.

  MODGRAPH1234  

  3  2  0  0  0  0  0  0  0  0  2
    3.9281   -3.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -1.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -3.4451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  2  0  0  0  0
M  END
>  <ID>
9

>  <SHIFT1>
1,133.39999,0.0

>  <SHIFT2>
4,113.9,0.0

$$$$
where the first value is the atom number (in the MOL file) and the second number is the shift value.

Loading an SDF file with 13C Assignments.

This screen shows the result of loading an SDF file with the above format.

Assigning13C Shifts in a MOL file.

To assign the shifts on a single structure, load the MOL file, click on an atom; the cursor will then automatically move to the shift text box, when the shift value can be typed. The structure can then be predicted to check the assigned values.

Editing a 13C Database Entry.

To edit an existing entry in a 13C or X nuclei database recall the entry by selecting the nucleus and 'Source Id'. The shift values may then be editted or new shift values assigned.

Loading an SDF file with 1H Assignments.

The procedure for a 1H datagbase is the same as 13C.