Dataset

1_NMR_DMSO-d6-1.hmbc

Chemical Information

molecular Image
InChI InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
SMILES CC(C)=CCC1=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C(O)C=C1O
InChI Key YGCCASGFIOIXIN-UHFFFAOYSA-N
Molecular Formula C20H18O5
Exact Mass 338.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p55.s289.d1686
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1686
Version
Author Çiçek SS, Galarza Pérez M, Wenzel-Storjohann A, Bezerra RM, Segovia JFO, Girreser U, Kanzaki I, Tasdemir D.
Maintainer
Language english
MetadataPublished 2024-01-16 10:27:41
Related Molecule
  • 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP)

    Temperature : 294.9201 K

    irradiation frequency : 400.33 MHz , 100.663058566 MHz

    magnetic field strength : 9.40238863211055 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

    Spectral Width : 14.5227999254659 , 219.759680981781

    number of data points : 11 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CB7246036 ChemicalBook
    5317480 PubChem
    HMDB0038902 Human Metabolome Database
    ZINC000014819517 ZINC
    HY-N3354 MedChemExpress
    CHEMBL3616491 ChEMBL
    LMPK12050196 LipidMaps
    J397.729C Nikkaji
    14952013 PubChem: Thomson Pharma
    60024731 NMRShiftDB
    185842 ChEBI
    SCHEMBL757741 SureChEMBL
    PD166546 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.