Dataset

Cantharidin[2]

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.d5626
License URL https://creativecommons.org/licenses/by-nd/4.0/legalcode
Source https://nmrxiv.org/D5626
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
    DB12328 drugbank
    CHEBI:64213 chebi
    CHEMBL48449 chembl
    152262 surechembl
    31628232 surechembl
    5944 pubchem
    IGL471WQ8P fdasrs
    PD011789 probes_and_drugs
    CANDIN CCDC
    123061 brenda
    232713 brenda
    7414 brenda
    NCT01026064 clinicaltrials
    NCT01762787 clinicaltrials
    NCT02665260 clinicaltrials
    NCT03017846 clinicaltrials
    NCT03306589 clinicaltrials
    NCT03377790 clinicaltrials
    NCT03377803 clinicaltrials
    NCT03426995 clinicaltrials
    NCT03487549 clinicaltrials
    NCT03625960 clinicaltrials
    NCT05070754 clinicaltrials
    NCT05597098 clinicaltrials
    Molport-003-983-935 molport
    50090505 bindingdb
    The data in this table is sourced from UniChem at EBI.