bmse011044 NMR Quality Control Of Fragment Libraries For Screening at BMRB

1-(3-phenylprop-2-ynyl)piperidine

1-(3-phenylprop-2-ynyl)piperidine bmse011044 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Graphical representations:

View large 3D structure

Molecular Formula: C14H17N

Natural Isotopic Abundance Mass: 199.2914799999998

Mono-Isotopic Molecular Masses:

C12N14: 199.136099549
C13N14: 213.18306728100006
C12N15: 200.133134442
C13N15: 214.18010217400007

InChI string: InChI=1S/C14H17N/c1-3-8-14(9-4-1)10-7-13-15-11-5-2-6-12-15/h1,3-4,8-9H,2,5-6,11-13H2

IUPAC: 1-(3-phenylprop-2-ynyl)piperidine

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)