Dataset

NMR_Bruker-FID[2]

This dataset contains NMR spectra obtained for the sample NMR_Bruker-FID date: 2011-06-28.

Chemical Information

molecular Image
InChI InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1
SMILES CC1=C2C(=O)C3=C(C(=O)C2=CC(O)=C1C(=O)O)C(O)=C(O)C([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C3O
InChI Key DGQLVPJVXFOQEV-JNVSTXMASA-N
Molecular Formula C22H20O13
Exact Mass 492.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p17.s274.d1604
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1604
Version
Author Franziska Schulze, Juliane Titus, Peter Mettke, Stefan Berger, Hans-Ullrich Siehl, Klaus-Peter Zeller, Dieter Sicker.
Maintainer
Language english
MetadataPublished 2024-01-02T13:53:30.000000Z
Related Molecule
  • 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid
    • Field Value
    Measurement Technique aptjmod
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080

    Temperature : 323 K

    magnetic field strength : 9.391509674744551 Tesla

    number of scans : 20480 scans

    nuclear magnetic resonance pulse sequence : aptsp.ber

    Spectral Width : 199.649506900724

    number of data points : 6 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL263094 ChEMBL
    DTXSID9022817 EPA CompTox Dashboard
    J107.996D Nikkaji
    CARMINIC ACID rxnorm
    MTBLC78310 Metabolights
    CB1428489 ChemicalBook
    26750165 eMolecules
    10255083 PubChem
    PD163979 ProbesDrugs
    15258465 PubChem: Thomson Pharma
    1343-78-8 ACToR
    1390-65-4 ACToR
    SCHEMBL1808534 SureChEMBL
    CID8Z8N95N FDA SRS
    78310 ChEBI
    ZINC000028095922 ZINC
    The data in this table is sourced from UniChem at EBI.