Dataset

9a_Varian[9a_HEE289_20140206_01.dept.fid]

This dataset contains NMR spectra obtained for the sample -9a_Varian name: 9a_HEE289_20140206_01.13C.fid phc0: 52.6721428581 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 100.532775987 spectralWidth: 248.67511868201848 numberOfPoints: 32768 frequencyOffset: 11059.11300000173 originFrequency: 100.5438351 name: 9a_HEE289_20140206_01.1H.fid phc0: -74.2850054354 isFid: true nucleus: 1H solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 399.811874919 spectralWidth: 17.968220797432355 numberOfPoints: 16384 frequencyOffset: 2800.981000007141 originFrequency: 399.8146759 name: 9a_HEE289_20140206_01.dept.fid phc0: -37.3 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 100.532775988 spectralWidth: 248.67511867954488 numberOfPoints: 32768 frequencyOffset: 11059.111999998095 originFrequency: 100.5438351

Chemical Information

molecular Image
InChI InChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-12-11(14)9-10-13(15)16-12/h9-10,12-13,15H,2-8H2,1H3/t12-,13?/m0/s1
SMILES CCCCCCCC[C@@H]1OC(O)C=CC1=O
InChI Key IWXIQYYOEMWJQO-UEWDXFNNSA-N
Molecular Formula C13H22O3
Exact Mass 226.310 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p57.s382.d1962
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1962
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
  • (6S)-2-hydroxy-6-octyl-2H-pyran-5-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 : 248.67511867954488

    number of data points : 32768 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    165416631 PubChem
    The data in this table is sourced from UniChem at EBI.