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3D Structure Determination of Natural Products by 13C-NMR-controlled DFT Calculations

Burkhard Kirste

3D Structure Determination of Natural Products by 13C-NMR-controlled DFT Calculations (PDF, © B. Kirste, private publication, 2016-09-07)

Supplementary Material

Supplementary Material: Sample Files for Test Purposes

Geraniol (first, planar conformer)

α-Thujone

Supplementary Material: Output (log files) of calculations

(Coordinates (PDB and Z-matrix) and NMR shift values)

  1. Aflatoxin B1: PDB, Z-matrix, log file
  2. Atropine: PDB, Z-matrix, log file
  3. Caffeine: PDB, Z-matrix, log file
  4. Camphor: PDB, Z-matrix, log file
  5. Carvone: PDB, Z-matrix, log file
  6. Cholesterol: PDB, Z-matrix, log file
  7. Codeine: PDB, Z-matrix, log file
  8. Colchicine: PDB, Z-matrix, log file
  9. Cortisone: PDB, Z-matrix, log file
  10. Erythronolide B: PDB, Z-matrix, log file
  11. Fenchone: PDB, Z-matrix, log file
  12. Geraniol: PDB, Z-matrix, log file
  13. Lysergic acid methyl ester: PDB, Z-matrix, log file
  14. Nicotine: PDB, Z-matrix, log file
  15. Penicillin V methyl ester: PDB, Z-matrix, log file
  16. Progesterone: PDB, Z-matrix, log file
  17. Quinine: PDB, Z-matrix, log file
  18. Strychnine: PDB, Z-matrix, log file
  19. Testosterone: PDB, Z-matrix, log file
  20. α-Thujone: PDB, Z-matrix, log file
  21. Vanillin: PDB, Z-matrix, log file
  22. β-Cyclocitral: PDB, Z-matrix, log file
  23. all-trans-Retinal: PDB, Z-matrix, log file

X-Ray Structures from the Cambridge Structural Database

(used as initial coordinates for geometry optimizations)

Links

Poster P79 presented at the 38th FGMR Discussion Meeting

Heinrich-Heine-Universität Düsseldorf, 2016-09-12 - 2016-09-15

Comparison of Calculated 13C Chemical Shifts (DFT) with Experiment and Spectrum Prediction (PDF)

URL of this page: http://www.chemie.fu-berlin.de/nmrdft

- BKi