Dataset

Apigenin annotated NMR 400MHz DMSOd6 data.

NMR data for Apiginenin Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC Spin parameters for 1H and chemical shifts of carbon Attributed 1H, 13C spectra

https://doi.org/10.7910/DVN/E5TGKA, Harvard Dataverse, V1

Chemical Info

molecular Image
InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
SMILES O=C1C=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C12
InChI Key KZNIFHPLKGYRTM-UHFFFAOYSA-N
Molecular Formula C15H10O5
Exact Mass 270.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s187.d827
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D827
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-05-15T09:38:57.615265
MetadataModified 2025-02-03T16:36:17.845771
MetadataPublished 2023-12-21 14:26:13
Related Molecule
  • 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : carbon.jxp

    Spectral Width :

    number of data points : 52430 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    MCULE-6141069907 Mcule
    HMDB0002124 Human Metabolome Database
    CB1384541 ChemicalBook
    ZINC000003871576 ZINC
    MTBLC18388 Metabolights
    56859 Brenda
    515 Brenda
    9939 Brenda
    15568 Brenda
    5280443 PubChem
    60018797 NMRShiftDB
    PD002200 ProbesDrugs
    7V515PI7F6 FDA SRS
    LSM-5206 LINCS
    14750506 PubChem: Thomson Pharma
    520-36-5 ACToR
    SCHEMBL19428 SureChEMBL
    Apigenin Selleck
    461015-54-3 ACToR
    478202 eMolecules
    4136 Guide to Pharmacology
    J6.601J Nikkaji
    LMPK12110005 LipidMaps
    DTXSID6022391 EPA CompTox Dashboard
    APIGENIN rxnorm
    HY-N1201 MedChemExpress
    JINJEZ CCDC
    48200 Brenda
    223510 Brenda
    48201 Brenda
    7458 BindingDB
    DB07352 DrugBank
    AGI PDBe
    CHEMBL28 ChEMBL
    C01477 KEGG Ligand
    18388 ChEBI
    56310575 PubChem: Drugs of the Future
    The data in this table is sourced from UniChem at EBI.