Dataset

86-55-5[hmbc.dx]

86-55-5

Chemical Information

molecular Image
InChI InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)
SMILES O=C(O)C1=CC=CC2=CC=CC=C12
InChI Key LNETULKMXZVUST-UHFFFAOYSA-N
Molecular Formula C11H8O2
Exact Mass 172.180 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p10.s69.d395
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D395
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28T13:30:58.000000Z
Related Molecule
  • naphthalene-1-carboxylic acid
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : Acetone

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

    NMR spectrum by dimensionality : 2

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

    Temperature : 298 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : hmbcgplpndqf

    Spectral Width : [8.99041878635161, 219.943537888577]

    number of data points : [2048, 512] points

    relaxation time measurement : 2.5 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL1160 chembl
    17258 surechembl
    29352220 surechembl
    6847 pubchem
    2NIV4O66BH fdasrs
    PD057259 probes_and_drugs
    NAPOAC CCDC
    13427 brenda
    149226 brenda
    153639 brenda
    178100 brenda
    218118 brenda
    51576378 bindingdb
    51576392 bindingdb
    51576421 bindingdb
    Molport-000-689-235 molport
    The data in this table is sourced from UniChem at EBI.