Dataset

50-36-2.apt

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.d245
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D245
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 apt
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

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

    Temperature : 300 K

    magnetic field strength : 16.441341131547752 Tesla

    number of scans : 9278 scans

    nuclear magnetic resonance pulse sequence : aptsp.ber

    Spectral Width : 199.975586987402

    number of data points : 65536 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    2826 PubChem
    PD017605 ProbesDrugs
    SCHEMBL21931 SureChEMBL
    10016310 NMRShiftDB
    1231 Brenda
    130061 Brenda
    HMDB0243537 Human Metabolome Database
    86207 BindingDB
    J23.930E Nikkaji
    COCAIN CCDC
    CHEMBL32363 ChEMBL
    The data in this table is sourced from UniChem at EBI.