Automated structure verification based on a combination of 1D 1H NMR and 2D 1H13C HSQC spectra

  title={Automated structure verification based on a combination of 1D 1H NMR and 2D 1H13C HSQC spectra},
  author={Sergey Golotvin and Eugene Vodopianov and Rostislav Pol and Brent Lefebvre and Antony J. Williams and Randy D. Rutkowske and Timothy D. Spitzer},
  journal={Magnetic Resonance in Chemistry},
A method for structure validation based on the simultaneous analysis of a 1D 1H NMR and 2D 1H13C single‐bond correlation spectrum such as HSQC or HMQC is presented here. When compared with the validation of a structure by a 1D 1H NMR spectrum alone, the advantage of including a 2D HSQC spectrum in structure validation is that it adds not only the information of 13C shifts, but also which proton shifts they are directly coupled to, and an indication of which methylene protons are diastereotopic… 

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