Dataset

quercetin7glucosid_sy24005a_meod[6]

This dataset contains NMR spectra obtained for the sample -quercetin7glucosid_sy24005a_meod Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z814601_0138 (PA BBI 600S3 H-BB-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1517 Observed Frequency: 600.17 Magnetic Field Strength: 14.095949772463316 Number of Scans: 32 NMR Pulse Sequence: zg30 Spectral Width: 18.0322645968923 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 600.17480136 Nucleus: 13C NMR Solvent: MeOD NMR Probe: Z814601_0138 (PA BBI 600S3 H-BB-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1506 Observed Frequency: 150.912867 Magnetic Field Strength: 14.09380291808325 Number of Scans: 4096 NMR Pulse Sequence: zgpg30 Spectral Width: 240.060784419765 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 150.92795829 Nucleus: 13C NMR Solvent: MeOD NMR Probe: Z814601_0138 (PA BBI 600S3 H-BB-D-05 Z) NMR Pulse Sequence: dept Temperature: 298.146 Observed Frequency: 150.912867 Magnetic Field Strength: 14.09380291808325 Number of Scans: 800 NMR Pulse Sequence: deptsp135 Spectral Width: 180.048288777455 Number of Data Points: 131072 Relaxation Delay: 2 Observed Frequency: 150.92569459 Nucleus: 1H,13C NMR Solvent: MeOD NMR Probe: Z814601_0138 (PA BBI 600S3 H-BB-D-05 Z) NMR Pulse Sequence: hsqc Temperature: 298.2333 Observed Frequency: 600.17,150.912867 Magnetic Field Strength: 14.095949772463316 Number of Scans: 8 NMR Pulse Sequence: hsqcedetgpsisp2.2 Spectral Width: 12.0157601985357,161.605772054076 Number of Data Points: 1730,256 Relaxation Delay: 1.5 Observed Frequency: 600.17330093,150.92433638 Nucleus: 1H,13C NMR Solvent: MeOD NMR Probe: Z814601_0138 (PA BBI 600S3 H-BB-D-05 Z) NMR Pulse Sequence: hmbc Temperature: 298.0775 Observed Frequency: 600.17,150.912867 Magnetic Field Strength: 14.095949772463316 Number of Scans: 16 NMR Pulse Sequence: hmbcgpndqf Spectral Width: 14.0251157238603,240.057183926836 Number of Data Points: 4096,256 Relaxation Delay: 1.5 Observed Frequency: 600.17390111,150.93022198

Chemical Information

Molecular Image
InChI InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
SMILES O=C1C(O)=C(C2=CC(O)=C(O)C=C2)OC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C12
InChIKey BBFYUPYFXSSMNV-HMGRVEAOSA-N
Exact Mass 464.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p171.s1899.d8155
License URL
Source https://nmrxiv.org/D8155
Version
Author Kulić Ž, Steiner VJN, Butterer A.
Maintainer
Language english
MetadataPublished 2026-05-11T09:10:00.000000Z
Related Molecule
  • 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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 : Z814601_0138 (PA BBI 600S3 H-BB-D-05 Z)

    Temperature : 298.2333 K

    magnetic field strength : 14.095949772463316 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.2

    Spectral Width : [12.0157601985357, 161.605772054076]

    number of data points : [1730, 256] points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:28529 chebi
    LMPK12112179 lipidmaps
    CHEMBL248726 chembl
    1305182 surechembl
    29557175 surechembl
    5282160 pubchem
    177033M1DL fdasrs
    PD158542 probes_and_drugs
    111738 brenda
    12678 brenda
    13692 brenda
    13721 brenda
    185264 brenda
    190523 brenda
    25126 brenda
    HMDB0302151 hmdb
    FDB002523 foodb
    Molport-002-512-139 molport
    The data in this table is sourced from UniChem at EBI.