Dataset

Kaempferol annotated NMR 400 MHz DMSOd6 data.hmbc

NMR data for 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/B4IHJ7, Harvard Dataverse, V1

Chemical Info

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

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s216.d1182
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1182
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T17:03:20.126897
MetadataModified 2025-02-03T16:44:23.352294
MetadataPublished 2023-12-21 14:26:13
Related Molecule
  • 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : hmbc_pfg.jxp

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    7628 Brenda
    408 Brenda
    HMDB0005801 Human Metabolome Database
    CB5223176 ChemicalBook
    ZINC000003869768 ZINC
    MTBLC28499 Metabolights
    62438 Brenda
    35794 Brenda
    SCHEMBL18817 SureChEMBL
    5280863 PubChem
    PD000231 ProbesDrugs
    14751111 PubChem: Thomson Pharma
    520-18-3 ACToR
    Kaempferol Selleck
    LSM-5304 LINCS
    524531 eMolecules
    EJEPOA CCDC
    J1.575J Nikkaji
    LMPK12110003 LipidMaps
    DTXSID7020768 EPA CompTox Dashboard
    43511 Brenda
    243651 Brenda
    HY-14590 MedChemExpress
    11052 Guide to Pharmacology
    60005037 NMRShiftDB
    7462 BindingDB
    MCULE-8965218413 Mcule
    731P2LE49E FDA SRS
    DB01852 DrugBank
    56310599 PubChem: Drugs of the Future
    CHEMBL150 ChEMBL
    KMP PDBe
    28499 ChEBI
    C05903 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.