Foreword

At the general meeting on the occasion of the 36th session of the GDCh discussion group "Magnetic Resonance Spectroscopy" (2014-09-30 in Berlin-Buch) it has been criticized that even journals with high impact factor (eg Angew. Chemie) accept publications with unallocated ¹³C-NMR peak lists.

However, ¹³C-NMR peak lists are not "modern melting points", but they contain relevant structural information. In assigning the ¹³C signals to molecular positions, 2D NMR experiments can help (HSQC or HMQC), on the other hand a "spectrum prediction" that can be accessed by different programs. In particular, ChemDraw should be mentioned (or BioChemDraw) and MestreNova; for both programs, our institute has a campus license.

Even more attractive in this context might be Spartan'14 of Wavefunction, Inc., since quantum chemical calculations are used and therefore even stereochemical assignments can be made.

It would be desirable to upload assigned ¹³C-NMR spectra to the NMRShiftDB2 database. It should be recalled that such a procedure is common practice in crystal structure analysis (CSD).

Links

• NMRShiftDB2 Database
• CSEARCH Robot Referee
• CSEARCH Robot Referee (alternativ)

mainly translated by Google translator :-)

- BKi