Dataset

20170323_JVN-240874-1.MP300[PROTON_01.fid]

This dataset contains NMR spectra obtained for the sample -20170323_JVN-240874-1.MP300 name: PROTON_01.fid phc0: -76.9790407559 isFid: true nucleus: 1H solvent: cdcl3 dimension: 1 isComplex: true temperature: 26 baseFrequency: 300.145539457 spectralWidth: 16.00248324872443 numberOfPoints: 8192 frequencyOffset: 1800.8710000003703 originFrequency: 300.147340328

Chemical Information

molecular Image
InChI InChI=1S/C15H20O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h6,9,12-13H,2,4-5,7-8H2,1,3H3/t9-,12+,13+,15+/m0/s1
SMILES C=C1C(=O)O[C@@H]2CC3=CCC[C@H](C)[C@@]3(C)C[C@H]12
InChI Key JCQHNWRLZMISTB-XRFFLINXSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p117.s1220.d5217
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D5217
Version
Author
Maintainer
Language english
MetadataPublished 2025-06-05T13:49:37.000000Z
Related Molecule
  • (3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : cdcl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : 26 K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence :

    Spectral Width : 16.00248324872443

    number of data points : 8192 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    14191322 PubChem
    134332079 PubChem: Thomson Pharma
    134332840 PubChem: Thomson Pharma
    SCHEMBL14947797 SureChEMBL
    60031839 NMRShiftDB
    J20.203G Nikkaji
    ZINC000142864160 ZINC
    The data in this table is sourced from UniChem at EBI.