Dataset

Luteolin 400 MHz in DMSOd6 NMR data[Luteolin_3120ug200uL_DMSOd6_HSQC_400MHz_Jeol.jdf]

NMR data of luteolin in DMSOd6. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 400 MHz (Jeol 400 MHz spectrometer with Royal Probe) (2019-10-06)

https://doi.org/10.7910/DVN/AQY4CX, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
SMILES O=C1C=C(C2=CC(O)=C(O)C=C2)OC2=CC(O)=CC(O)=C12
InChI Key IQPNAANSBPBGFQ-UHFFFAOYSA-N
Molecular Formula C15H10O6
Exact Mass 286.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s214.d1161
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1161
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21T14:26:13.000000Z
Related Molecule
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
    • Field Value
    Measurement Technique 2d
    Measurement Variables
    NMR solvent : DMSO-D6

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

    NMR spectrum by dimensionality : 2

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hsqc_dec_en.jxp

    Spectral Width : [13.761894815973884, 170.1050644511075]

    number of data points : 4096 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    DB15584 drugbank
    CHEBI:15864 chebi
    LMPK12110006 lipidmaps
    LU2 rcsb_pdb
    CHEMBL151 chembl
    20426 surechembl
    29352380 surechembl
    29376494 surechembl
    30045580 surechembl
    5280445 pubchem
    KUX1ZNC9J2 fdasrs
    5215 gtopdb
    PD010790 probes_and_drugs
    OJEQUP CCDC
    10540 brenda
    165115 brenda
    176827 brenda
    24333 brenda
    436 brenda
    48908 brenda
    56860 brenda
    HMDB0005800 hmdb
    Molport-000-706-683 molport
    7459 bindingdb
    The data in this table is sourced from UniChem at EBI.