bmse011473 NMR Quality Control Of Fragment Libraries For Screening at BMRB

(3,4-dimethoxyphenyl)methanamine

(3,4-dimethoxyphenyl)methanamine bmse011473 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Graphical representations:

View large 3D structure

Molecular Formula: C9H13NO2

Natural Isotopic Abundance Mass: 167.20501999999988

Mono-Isotopic Molecular Masses:

C12N14: 167.094628661
C13N14: 176.12482220300004
C12N15: 168.091663554
C13N15: 177.12185709600004

InChI string: InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3

IUPAC: (3,4-dimethoxyphenyl)methanamine

wwPDB CCD: JHD

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)