Dataset

Cocaine[5]

This dataset contains NMR spectra obtained for the sample containing Cocaine

Chemical Information

molecular Image
InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3
SMILES COC(=O)C1C(OC(=O)C2=CC=CC=C2)CC2CCC1N2C
InChI Key ZPUCINDJVBIVPJ-UHFFFAOYSA-N
Molecular Formula C17H21NO4
Exact Mass 303.350 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p30.s1280.d5549
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D5549
Version
Author Katrin Steinke, Elena Jose, Hans-Ullrich Siehl, Klaus-Peter Zeller, Prof. Dr. Stefan Berger
Maintainer
Language english
MetadataPublished 2025-08-27T10:55:27.000000Z
Related Molecule
  • methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
    • 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
    CHEMBL32363 chembl
    21931 surechembl
    2826 pubchem
    2286 gtopdb
    PD017605 probes_and_drugs
    COCAIN CCDC
    1231 brenda
    130061 brenda
    HMDB0243537 hmdb
    The data in this table is sourced from UniChem at EBI.