Dataset

rosmarinic acid.hsqc

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.d1328
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1328
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 heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['1H', '13C']

    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 : 2 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsp

    Spectral Width : [7.97019898809948, 159.990363483037]

    number of data points : 2 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    DB16865 drugbank
    CHEBI:50371 chebi
    ROA rcsb_pdb
    CHEMBL324842 chembl
    1650675 surechembl
    29438187 surechembl
    29453379 surechembl
    30521740 surechembl
    5281792 pubchem
    MQE6XG29YI fdasrs
    PD020694 probes_and_drugs
    147139 brenda
    2035 brenda
    45884 brenda
    HMDB0003572 hmdb
    Molport-001-740-341 molport
    50133496 bindingdb
    The data in this table is sourced from UniChem at EBI.