Dataset

3a_Varian[3a_HEE307_20140217_03.dept.fid]

This dataset contains NMR spectra obtained for the sample -3a_Varian name: 3a_HEE307_20140217_03.13C.fid phc0: 56.4103877206 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 100.532775795 spectralWidth: 248.6751191569444 numberOfPoints: 32768 frequencyOffset: 11059.304999989195 originFrequency: 100.5438351 name: 3a_HEE307_20140217_03.1H.fid phc0: -74.4284965024 isFid: true nucleus: 1H solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 399.811875186 spectralWidth: 17.968220785432926 numberOfPoints: 16384 frequencyOffset: 2800.713999988602 originFrequency: 399.8146759 name: 3a_HEE307_20140217_03.dept.fid phc0: -30.9922800718 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 100.532775795 spectralWidth: 248.6751191569444 numberOfPoints: 32768 frequencyOffset: 11059.304999989195 originFrequency: 100.5438351

Chemical Information

molecular Image
InChI InChI=1S/C13H22O3/c1-2-3-4-5-6-7-10-13(16)11(14)8-9-12(13)15/h8-9,11,14,16H,2-7,10H2,1H3/t11-,13+/m0/s1
SMILES CCCCCCCC[C@]1(O)C(=O)C=C[C@@H]1O
InChI Key JXWCYSWFMBGJJE-WCQYABFASA-N
Molecular Formula C13H22O3
Exact Mass 226.310 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p57.s361.d1901
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1901
Version
Author Toni Ditfe, Eileen Bette, Haider N. Sultani, Alexander Otto, Ludger A. Wessjohann, Norbert Arnold, Bernhard Westermann
Maintainer
Language english
MetadataPublished 2024-01-19T09:20:10.000000Z
Related Molecule
  • (4S,5R)-4,5-dihydroxy-5-octylcyclopent-2-en-1-one
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : cdcl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : 25 K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence :

    Spectral Width : 248.6751191569444

    number of data points : 32768 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    165416626 pubchem
    The data in this table is sourced from UniChem at EBI.