BMRB

Biological Magnetic Resonance Data Bank


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

(4-tert-butylpiperidin-1-yl)-phenylmethanone

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Molecular Formula: C16H23NO

Natural Isotopic Abundance Mass: 245.35991999999973

Mono-Isotopic Molecular Masses:

  • C12N14: 245.177964361
  • C13N14: 261.23164176900025
  • C12N15: 246.174999254
  • C13N15: 262.2286766620003

InChI string: InChI=1S/C16H23NO/c1-16(2,3)14-9-11-17(12-10-14)15(18)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3

IUPAC: (4-tert-butylpiperidin-1-yl)-phenylmethanone

wwPDB CCD: H3G

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, https://www.nature.com/articles/sdata201773)