Dataset

Luteolin 400 MHz in DMSOd6 NMR data.1d

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.d1151
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1151
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21 14:26:13
Related Molecule
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 8192 scans

    nuclear magnetic resonance pulse sequence : carbon.jxp

    Spectral Width : 314.0070760448474

    number of data points : 32768 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    524934 eMolecules
    5280445 PubChem
    60015826 NMRShiftDB
    PD010790 ProbesDrugs
    KUX1ZNC9J2 FDA SRS
    14897817 PubChem: Thomson Pharma
    491-70-3 ACToR
    Luteolin(Luteolol) Selleck
    LSM-5229 LINCS
    436 Brenda
    48908 Brenda
    165115 Brenda
    24333 Brenda
    56860 Brenda
    ZINC000018185774 ZINC
    MTBLC15864 Metabolights
    CB72747669 ChemicalBook
    CB7282616 ChemicalBook
    HMDB0005800 Human Metabolome Database
    MCULE-6874646775 Mcule
    SCHEMBL20426 SureChEMBL
    CB71453798 ChemicalBook
    DB15584 DrugBank
    LUTEOLIN clinicaltrials
    HY-N0162 MedChemExpress
    10540 Brenda
    7459 BindingDB
    LMPK12110006 LipidMaps
    5215 Guide to Pharmacology
    J1.554G Nikkaji
    OJEQUP CCDC
    DTXSID4074988 EPA CompTox Dashboard
    LU2 PDBe
    CHEMBL151 ChEMBL
    15864 ChEBI
    12015086 PubChem: Drugs of the Future
    C01514 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.