I have done NMR of a catecholate type siderophore, and I have expected to be a Bacillibactin, but I don't understand what the peak represent and how to derive a structure from that graph and peaks.
Dear Aftab Ali ,
Concerning siderophore, they might be quite big molecules and not the simplest to elucidate through NMR analysis. Nevertheless, from a experimental point of view, I could suggest you to take a look on these different articles:
https://pubmed.ncbi.nlm.nih.gov/16235721/
Article Investigation of Siderophore production and Antifungal activ...
Article Purification and Structural Characterization of Siderophore ...
Article Bacterial siderophores: Structure elucidation, 2D 1H and 13C...
As you can notice, many methods are used in NMR for the elucidation of structure (1D: 1H, 13C, 15N, 2D: COSY, HMBC, HSQC, H2BC... and NOESY) as the structures are complex.
From the point of view of theory, and, if you are familiar with calculations, It is also possible to "predict" NMR spectra via ENSO (developed by Grimme's group) and ENSO utility:
https://xtb-docs.readthedocs.io/en/latest/enso_doc/enso.html
To compare with experiment, I could suggest you to take a look at this excellent article :
Article DP4-AI Automated NMR Data Analysis: Straight from Spectromet...
Hope this could help you in knowing your structure !
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