Dataset

50-36-2.noesy

50-36-2

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.p10.s57.d244
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D244
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28 13:30:58
Related Molecule
  • methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
    • Field Value
    Measurement Technique noesy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

    Temperature : 300 K

    irradiation frequency : 700.18 MHz , 700.18 MHz

    magnetic field strength : 16.444844184625595 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : 10.0013847981732 , 10.0018098521283

    number of data points : [2048, 256] points

    relaxation time measurement : 2 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.