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: C14H22N3O2Cl

Natural Isotopic Abundance Mass: 299.79638

Mono-Isotopic Molecular Masses:

  • C12N14: 299.140054676
  • C13N14: 313.1870224052
  • C12N15: 302.1311593556
  • C13N15: 316.1781270848

InChI string: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)

PubChem Compound (CID): 4168
CAS Registry number: 364-62-5
ICCB-Longwood/NSRB Screening Facility, Harvard Medical School: HMS2089G16
ChEBI: CHEBI:107736
ChemSpider: 13853004
KEGG Compound ID: D00726
NIST Chemistry WebBook: 2725755750
NIST: 2725755750

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,