Dataset

620-71-3[hmqc.dx]

620-71-3

Chemical Information

molecular Image
InChI InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
SMILES CCC(=O)NC1=CC=CC=C1
InChI Key ZTHRQJQJODGZHV-UHFFFAOYSA-N
Molecular Formula C9H11NO
Exact Mass 149.190 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p10.s62.d296
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D296
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28T13:30:58.000000Z
Related Molecule
  • N-phenylpropanamide
    • Field Value
    Measurement Technique heteronuclear multiple quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003

    Temperature : 283 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : hmqcgpqf

    Spectral Width : [9.18874585273666, 219.943537888577]

    number of data points : [1024, 256] points

    relaxation time measurement : 1.2 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL1870645 chembl
    9706 surechembl
    12107 pubchem
    UYP5ZQI00T fdasrs
    HMDB0255232 hmdb
    Molport-000-137-939 molport
    The data in this table is sourced from UniChem at EBI.