Dataset

Outreach_std_luteolin_05312024[1]

This dataset contains NMR spectra obtained for the sample -Outreach_std_luteolin_05312024 date: 2024-05-31T20:59:08.000Z isFt: false name: Outreach_std_luteolin_05312024/1 phc0: 83.4302 phc1: 7.928652 type: NMR FID DECIM: 4170.66666666667 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: 1d groupDelay: 67.9881591796875 temperature: 298.1478 spectrumSize: 65536 baseFrequency: 299.962 digitalFilter: 67.9881591796875 fieldStrength: 7.045086051170646 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 1 relaxationTime: 1 acquisitionTime: 0 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

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.p78.s646.d3328
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3328
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02T19:43:39.000000Z
Related Molecule
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : Z826801_0005 (PA SEI 300S1 H-C-D-05 Z)

    Temperature : 298.1478 K

    magnetic field strength : 7.045086051170646 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 15.9865837913851

    number of data points : 1 points

    relaxation time measurement : 1 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.