Dataset

1_NMR_Methanol-d4-1[23]

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.s290.d1690
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1690
Version
Author Çiçek SS, Galarza Pérez M, Wenzel-Storjohann A, Bezerra RM, Segovia JFO, Girreser U, Kanzaki I, Tasdemir D, Fischer TG (Data Curator).
Maintainer
Language english
MetadataPublished 2024-01-16T10:27:41.000000Z
Related Molecule
  • 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : MeOD

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

    NMR spectrum by dimensionality : 2

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

    Temperature : 295.125 K

    magnetic field strength : 9.40238863211055 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : [13.0100193387127, 170.091033599436]

    number of data points : 13 points

    relaxation time measurement : 1.5 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.