Dataset

Genistein annotated NMR 400 MHz DMSOd6 data.1d

NMR data for Genistein 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/Q60UKK, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
SMILES O=C1C(C2=CC=C(O)C=C2)=COC2=CC(O)=CC(O)=C12
InChI Key TZBJGXHYKVUXJN-UHFFFAOYSA-N
Molecular Formula C15H10O5
Exact Mass 270.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s223.d1261
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1261
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
  • 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-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 : 4096 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
    28088 ChEBI
    GEN PDBe
    49684188 PubChem: Drugs of the Future
    C06563 KEGG Ligand
    DB01645 DrugBank
    CHEMBL44 ChEMBL
    2826 Guide to Pharmacology
    229472 Brenda
    GENISTEIN rxnorm
    GENISTEIN clinicaltrials
    GENIST CCDC
    J39.883G Nikkaji
    BIO-300 clinicaltrials
    HY-14596 MedChemExpress
    43512 Brenda
    LMPK12050218 LipidMaps
    DTXSID5022308 EPA CompTox Dashboard
    377 Brenda
    229473 Brenda
    19459 BindingDB
    5280961 PubChem
    60023796 NMRShiftDB
    PD002146 ProbesDrugs
    genestein Atlas
    genistein Atlas
    15197341 PubChem: Thomson Pharma
    LSM-5549 LINCS
    446-72-0 ACToR
    SCHEMBL19166 SureChEMBL
    Genistein Selleck
    DH2M523P0H FDA SRS
    532754 eMolecules
    27105 Brenda
    CB6163787 ChemicalBook
    56864 Brenda
    PA165109660 PharmGKB
    HMDB0003217 Human Metabolome Database
    164054 Brenda
    MTBLC28088 Metabolights
    ZINC000018825330 ZINC
    MCULE-4857649752 Mcule
    The data in this table is sourced from UniChem at EBI.