Dataset

trans-Resveratrol annotated NMR 400 MHz DMSOd6 data[simulated_1H.jdx]

NMR data for trans-Resveratrol 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/MRSC3V, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
SMILES OC1=CC=C(/C=C/C2=CC(O)=CC(O)=C2)C=C1
InChI Key LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Molecular Formula C14H12O3
Exact Mass 228.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s199.d955
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D955
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21T14:26:13.000000Z
Related Molecule
  • 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent :

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : K

    magnetic field strength : 9.38951797797422 Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence :

    Spectral Width :

    number of data points : 52430 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    445154 PubChem
    PD001353 ProbesDrugs
    TRANS-RESVERATROL clinicaltrials
    resveratrol Atlas
    Q369O8926L FDA SRS
    14822845 PubChem: Thomson Pharma
    501-36-0 ACToR
    SCHEMBL19425 SureChEMBL
    Resveratrol Selleck
    31100-06-8 ACToR
    153447 Brenda
    193055 Brenda
    154437 Brenda
    799 Brenda
    MTBLC45713 Metabolights
    11594 Brenda
    HMDB0003747 Human Metabolome Database
    45713 Rhea
    91278 Brenda
    45713 ChEBI
    21968 NMRShiftDB
    DB02709 DrugBank
    C03582 KEGG Ligand
    CHEMBL165 ChEMBL
    STL PDBe
    12015089 PubChem: Drugs of the Future
    CB32735437 ChemicalBook
    23926 BindingDB
    230159 Brenda
    RESVERATROL rxnorm
    BIA-6-512 clinicaltrials
    BIA 6-512 clinicaltrials
    RESVERATROL clinicaltrials
    HY-16561 MedChemExpress
    8741 Guide to Pharmacology
    LSM-42917 LINCS
    MCULE-5678456463 Mcule
    DTXSID4031980 EPA CompTox Dashboard
    LMPK13090005 LipidMaps
    ZINC000000006787 ZINC
    J11.775G Nikkaji
    J524.694F Nikkaji
    DALGON CCDC
    230158 Brenda
    CB7325012 ChemicalBook
    PA165291838 PharmGKB
    SAM001246888 NIH Clinical Collection
    214951 Brenda
    The data in this table is sourced from UniChem at EBI.