Dataset

2-Hydroxy-1,4-naphthoquinone.apt

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.d1489
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1489
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • nfdi4chem-mol2598 (Unknown Molecule)
    • Field Value
    Measurement Technique a
    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 : 9216 scans

    nuclear magnetic resonance pulse sequence : aptsp.ber

    Spectral Width : 199.649107641637

    number of data points : 5 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    DB04744 drugbank
    NQ rcsb_pdb
    CHEMBL240963 chembl
    16541 surechembl
    29350263 surechembl
    TLH4A6LV1W fdasrs
    PD001335 probes_and_drugs
    TELYAK CCDC
    10704 brenda
    162845 brenda
    21700 brenda
    2536 brenda
    50276515 bindingdb
    51132790 bindingdb
    51282843 bindingdb
    51348093 bindingdb
    51405952 bindingdb
    51405959 bindingdb
    Molport-000-726-184 molport
    The data in this table is sourced from UniChem at EBI.