Dataset

2-Hydroxy-1,4-naphthoquinone.c13

Chemical Information

molecular Image
InChI InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H
SMILES O=C1C=C(O)C(=O)C2=C1C=CC=C2
InChI Key CSFWPUWCSPOLJW-UHFFFAOYSA-N
Molecular Formula C10H6O3
Exact Mass 174.150 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s257.d1487
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1487
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • nfdi4chem-mol2598 (Unknown Molecule)
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001

    Temperature : 298 K

    magnetic field strength : 9.391509674744551 Tesla

    number of scans : 16384 scans

    nuclear magnetic resonance pulse sequence : zggd

    Spectral Width : 99.8195633416993

    number of data points : 6 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL240963 ChEMBL
    C10368 KEGG Ligand
    NQ PDBe
    50049066 BindingDB
    J4.642F Nikkaji
    HY-N2493 MedChemExpress
    TELYAK CCDC
    DTXSID2025428 EPA CompTox Dashboard
    PD001335 ProbesDrugs
    TLH4A6LV1W FDA SRS
    15339758 PubChem: Thomson Pharma
    SCHEMBL16541 SureChEMBL
    83-72-7 ACToR
    539195 eMolecules
    162845 Brenda
    21700 Brenda
    DB04744 DrugBank
    CB2493073 ChemicalBook
    ZINC000004632115 ZINC
    10704 Brenda
    2536 Brenda
    44401 ChEBI
    MCULE-8698811000 Mcule
    20143612 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.