Dataset

620-71-3.hmqc

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 2022-10-28 13:30:58
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

    irradiation frequency : 500.13 MHz , 125.757789 MHz

    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
    UYP5ZQI00T FDA SRS
    SCHEMBL9706 SureChEMBL
    620-71-3 ACToR
    14992184 PubChem: Thomson Pharma
    1060361 eMolecules
    12107 PubChem
    MCULE-9489768560 Mcule
    20209268 NMRShiftDB
    ZINC000000399967 ZINC
    CHEMBL1870645 ChEMBL
    DTXSID0060721 EPA CompTox Dashboard
    HMDB0255232 Human Metabolome Database
    CB3206021 ChemicalBook
    J6.825J Nikkaji
    The data in this table is sourced from UniChem at EBI.