Dataset

(-)-Epicatechin 400 MHz in DMSOd6 NMR data.hsqc

NMR data of epicatechin 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 SuperCOOL Probe) (2019-10-06)

https://doi.org/10.7910/DVN/ZZP5V0, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
SMILES OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C=C3)OC2=C1
InChI Key PFTAWBLQPZVEMU-UKRRQHHQSA-N
Molecular Formula C15H14O6
Exact Mass 290.270 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s192.d872
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D872
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
  • (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : 13C , 1H

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : hsqcad_auto.jxp

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    72276 PubChem
    15492548 PubChem: Thomson Pharma
    60021291 NMRShiftDB
    PD002152 ProbesDrugs
    L-EPICATECHIN clinicaltrials
    90 ChEBI
    34PHS7TU43 FDA SRS
    LSM-20956 LINCS
    2545-08-6 ACToR
    504042 eMolecules
    CB0454852 ChemicalBook
    HMDB0001871 Human Metabolome Database
    DB12039 DrugBank
    42738 Brenda
    1846 Brenda
    93808 Brenda
    30120 Brenda
    28E PDBe
    SCHEMBL19412 SureChEMBL
    12013810 PubChem: Drugs of the Future
    CHEMBL583912 ChEMBL
    C09727 KEGG Ligand
    J21.603H Nikkaji
    23417 BindingDB
    DTXSID4045133 EPA CompTox Dashboard
    LMPK12020003 LipidMaps
    COWHUR CCDC
    ZINC000000119988 ZINC
    HY-N0001 MedChemExpress
    224987 Brenda
    MCULE-8775451204 Mcule
    (-)-EPICATECHIN clinicaltrials
    23425 Brenda
    The data in this table is sourced from UniChem at EBI.