Dataset

Cantharidin[3]

This dataset contains NMR spectra obtained for the sample containing Cantharidin

Chemical Information

molecular Image
InChI InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-
SMILES C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChI Key DHZBEENLJMYSHQ-XCVPVQRUSA-N
Exact Mass 196.200 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p54.s1292.d5627
License URL https://creativecommons.org/licenses/by-nd/4.0/legalcode
Source https://nmrxiv.org/D5627
Version
Author Anna Rudo, Hans‐Ullrich Siehl, Klaus‐Peter Zeller, Stefan Berger, Dieter Sicker
Maintainer
Language english
MetadataPublished 2025-08-31T12:39:29.000000Z
Related Molecule
  • (1S,2R,6S,7R)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent :

    acquisition nucleus :

    NMR spectrum by dimensionality :

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence :

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    LSM-42705 LINCS
    CANTHARIDIN rxnorm
    CANTHARIDIN clinicaltrials
    CANTHARIDIN DailyMed
    50090505 BindingDB
    CANDIN CCDC
    J1.376E Nikkaji
    CHEMBL48449 ChEMBL
    C16778 KEGG Ligand
    CB0710248 ChemicalBook
    DB12328 DrugBank
    123061 Brenda
    ZINC000017611186 ZINC
    7414 Brenda
    SCHEMBL152262 SureChEMBL
    20236671 NMRShiftDB
    5944 PubChem
    PD011789 ProbesDrugs
    16386500 PubChem: Thomson Pharma
    IGL471WQ8P FDA SRS
    64213 ChEBI
    2736475 eMolecules
    36500365 eMolecules
    The data in this table is sourced from UniChem at EBI.