Load your own NMReDATA zipfile: If local, it must be in the same folder.
Load sample files: Small files for quick testing:

File contents

(click on items to display them if feasible)

Save edited file

To save the package:

to an NMReDATA file.

To add a file to the existing NMReDATA package:

The file will be added inside this folder:
and
choose a file
alt.method

To remove a file from the package:

.
Then, r
Right-click on the file you wish to remove and use the pop-up that appears.

Log of changes

NMReDATA tags

   (click on each header to unfold/fold its contents)

Other tags

Item contents

SDF header

Molecular structure display

Display:
Color code:
Display:
from:
explicit implicit H

Spectra

Coupling network

(you must first have displayed the couplings from the J or spectrum tag)

This is version 1.0 of this NNMReDATA J_reader, work in progress.

What is currently parsed?

What can be modified?

Input files labelled * have been edited from the original ones (removing a root-level folder).

“The Workshop”:

Editing the model: guided conversion to 3D structure

This area is enabled from the "add H's and make 3D" button above.

Warning: Generation of 3D models does not guarantee the proper stereochemistry. It must be checked and validated by the user, aided by the tools below.

Add H's & make 3D:
 
 
Calculation will stop after 400 steps, or when −ΔE<0.001 Force stop

When result is not good enough, try further iterations of Calculation will stop after 100 steps, or −ΔE<0.001

If stereochemistry correction is needed, and then click on optimise

Refresh structure from main panel
Transfer structure to main panel
(appended to the 2D model)
Return to main panel
(do not apply changes)
Save to a 3D SDF file
(not a complete NMReDATA package)

Manual designation of atom pairs as interchangeable (ambiguous assignment):

This will be saved in the NRMEDATA_ASSIGNMENT tag of the 3D model.

You should 1); 2) click on 2 atoms; 3) the result.

Manual designation of atom pairs as equivalent (known to have same chemical shift):

This will be saved in the NRMEDATA_ASSIGNMENT tag of the 3D model.

You should 1); 2) click on 2 or more atoms; 3) the result.

 

Alatis form, used temporarily by the page; it will be hidden for real use:

Submission form to ALATIS

Upload a structure file (one compound per submission):  
OR paste a structure: (if not selecting a file to upload)