Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:


View large 3D structure

Molecular Formula: C20H24N2O2

Natural Isotopic Abundance Mass: 324.41676

Mono-Isotopic Molecular Masses:

  • C12N14: 324.183778025
  • C13N14: 344.250874781
  • C12N15: 326.1778478114
  • C13N15: 346.2449445674

InChI string: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1

PubChem Compound (CID): 441074
CAS Registry number: 56-54-2
Sigma-Aldrich: Q3625_SIGMA
ChEBI: CHEBI:28593
ChemSpider: 389880
NIAID: 012009
EPA DSSTox: 33952
DrugBank: DB00908
KEGG Compound ID: C06527
NCGC: NCGC00091231-01
MMCD: cq_03709
MDL: MFCD00135581

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,