Dataset

rosmarinic acid.noesy

Chemical Information

molecular Image
InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
SMILES O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H](CC1=CC=C(O)C(O)=C1)C(=O)O
InChI Key DOUMFZQKYFQNTF-WUTVXBCWSA-N
Molecular Formula C18H16O8
Exact Mass 360.300 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p38.s230.d1329
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1329
Version
Author Ying Ying Gao, Hans‐Ullrich Siehl, Heike Petzold, Dieter Sicker, Klaus‐Peter Zeller, Stefan Berger
Maintainer
Language english
MetadataPublished 2023-12-21 16:00:27
Related Molecule
  • (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
    • Field Value
    Measurement Technique n
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

    Temperature : 298 K

    magnetic field strength : 16.44413958677142 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [11.9820129632284, 12.0021508001414]

    number of data points : 5 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    537-15-5 ACToR
    20283-92-5 ACToR
    14803405 PubChem: Thomson Pharma
    PD020694 ProbesDrugs
    DB16865 DrugBank
    ROA PDBe
    5281792 PubChem
    16087682 PubChem: Thomson Pharma
    MQE6XG29YI FDA SRS
    25692171 eMolecules
    801283 eMolecules
    45884 Brenda
    HMDB0003572 Human Metabolome Database
    DTXSID20896987 EPA CompTox Dashboard
    CB0767565 ChemicalBook
    ZINC000000899870 ZINC
    MTBLC50371 Metabolights
    147139 Brenda
    2035 Brenda
    SCHEMBL1650675 SureChEMBL
    C01850 KEGG Ligand
    50371 ChEBI
    12012941 PubChem: Drugs of the Future
    CHEMBL324842 ChEMBL
    J15.542J Nikkaji
    HY-N0529 MedChemExpress
    LSM-42907 LINCS
    J2.238.222E Nikkaji
    20252986 NMRShiftDB
    50133496 BindingDB
    MCULE-4098643324 Mcule
    The data in this table is sourced from UniChem at EBI.