BMRB

Biological Magnetic Resonance Data Bank


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

2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline

2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline bmse011705 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

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Molecular Formula: C14H17N3

Natural Isotopic Abundance Mass: 227.3048799999998

Mono-Isotopic Molecular Masses:

  • C12N14: 227.142247559
  • C13N14: 241.18921529100007
  • C12N15: 230.13335223800001
  • C13N15: 244.18031997000008

InChI string: InChI=1S/C14H17N3/c1-11-14(16-10-15-11)9-17-7-6-12-4-2-3-5-13(12)8-17/h2-5,10H,6-9H2,1H3,(H,15,16)

wwPDB CCD: 2L1

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)