Dataset

3a_Varian.

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.d1900
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1900
Version
Author Toni Ditfe, Dr. Eileen Bette, Dr. Haider N. Sultani, Dr. Alexander Otto, Prof. Dr. Ludger A. Wessjohann, Dr. Norbert Arnold, Prof. Dr. Bernhard Westermann
Maintainer
Language english
MetadataPublished 2024-01-19 09:20:10
Related Molecule
  • (4S,5R)-4,5-dihydroxy-5-octylcyclopent-2-en-1-one
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : cdcl3

    acquisition nucleus : 1H

    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 : 17.968220785432926

    number of data points : 16384 points

    relaxation time measurement : seconds

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