Dataset

Catechin annotated NMR 400 MHz DMSOd6 data.

NMR data for Catechin 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/LTPMJH, Harvard Dataverse, V1

Chemical Info

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+/m0/s1
SMILES OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O)=C1
InChI Key PFTAWBLQPZVEMU-DZGCQCFKSA-N
Molecular Formula C15H14O6
Exact Mass 290.270 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s211.d1120
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1120
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-05-15T09:51:52.318482
MetadataModified 2025-02-03T16:41:57.399896
MetadataPublished 2023-12-21 14:26:13
Related Molecule
  • (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
    • 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
    SCHEMBL19741 SureChEMBL
    20144325 NMRShiftDB
    cianidanol DailyMed
    DB14086 DrugBank
    CB0428149 ChemicalBook
    LSM-45741 LINCS
    15600 Rhea
    12489 Brenda
    HMDB0002780 Human Metabolome Database
    125926 Brenda
    107792 Brenda
    2453 Brenda
    172016 Brenda
    11219 Brenda
    135214 Brenda
    MTBLC15600 Metabolights
    1935773 eMolecules
    PD002153 ProbesDrugs
    8R1V1STN48 FDA SRS
    7295-85-4 ACToR
    100786-01-4 ACToR
    9064 PubChem
    14873347 PubChem: Thomson Pharma
    15270813 PubChem: Thomson Pharma
    154-23-4 ACToR
    CHEMBL311498 ChEMBL
    15600 ChEBI
    12015669 PubChem: Drugs of the Future
    C06562 KEGG Ligand
    KXN PDBe
    HY-N0898 MedChemExpress
    1437 Brenda
    5J4Y243W61 FDA SRS
    CIANIDANOL clinicaltrials
    CATECHIN clinicaltrials
    CIANIDANOL DailyMed
    225101 Brenda
    CATECHIN rxnorm
    237754 Brenda
    23416 BindingDB
    60836 BindingDB
    LUXWOR CCDC
    J9.391B Nikkaji
    ZINC000000119983 ZINC
    LMPK12020001 LipidMaps
    629 DrugCentral
    DTXSID3022322 EPA CompTox Dashboard
    MCULE-1532117250 Mcule
    The data in this table is sourced from UniChem at EBI.