Dataset

86-55-5.hmqc

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.d394
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D394
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28 13:30:58
Related Molecule
  • naphthalene-1-carboxylic acid
    • Field Value
    Measurement Technique heteronuclear multiple quantum 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

    irradiation frequency : 500.13 MHz , 125.757789 MHz

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hmqcgpqf

    Spectral Width : 8.99041878635161 , 70.0034417999133

    number of data points : [2048, 512] points

    relaxation time measurement : 3 seconds

    Data-Source Molecule ID Data-Source
    C14091 KEGG Ligand
    CHEMBL1160 ChEMBL
    14818449 PubChem: Thomson Pharma
    218118 Brenda
    NAPOAC CCDC
    J10.616J Nikkaji
    ZINC000000084134 ZINC
    CB72411151 ChemicalBook
    1320-04-3 ACToR
    86-55-5 ACToR
    2NIV4O66BH FDA SRS
    6847 PubChem
    PD057259 ProbesDrugs
    497100 eMolecules
    149226 Brenda
    DTXSID50861668 EPA CompTox Dashboard
    CB6475509 ChemicalBook
    13427 Brenda
    MTBLC36466 Metabolights
    178100 Brenda
    153639 Brenda
    MCULE-5212855510 Mcule
    36466 ChEBI
    SCHEMBL17258 SureChEMBL
    10016011 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.