Dataset

12c_Varian[12c_HEE296_20140211_02.13C.fid]

This dataset contains NMR spectra obtained for the sample -12c_Varian name: 12c_HEE296_20140211_02.13C.fid phc0: 54.8695652174 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 100.532775596 spectralWidth: 248.67511964918535 numberOfPoints: 32768 frequencyOffset: 11059.504000002107 originFrequency: 100.5438351 name: 12c_HEE296_20140211_02.1H.fid phc0: -76.6100196301 isFid: true nucleus: 1H solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 399.811875556 spectralWidth: 17.9682207688045 numberOfPoints: 16384 frequencyOffset: 2800.3439999793045 originFrequency: 399.8146759 name: 12c_HEE296_20140211_02.dept.fid phc0: -35.1461956522 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 100.532775596 spectralWidth: 248.67511964918535 numberOfPoints: 32768 frequencyOffset: 11059.504000002107 originFrequency: 100.5438351

Chemical Information

molecular Image
InChI InChI=1S/C21H38O3/c1-5-6-7-8-9-10-11-12-13-14-15-19-18(22)16-17-20(23-19)24-21(2,3)4/h16-17,19-20H,5-15H2,1-4H3/t19-,20?/m1/s1
SMILES CCCCCCCCCCCC[C@H]1OC(OC(C)(C)C)C=CC1=O
InChI Key ZDYYYIGTVOCEMS-FIWHBWSRSA-N
Molecular Formula C21H38O3
Exact Mass 338.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p57.s367.d1917
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1917
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
  • (6R)-6-dodecyl-2-[(2-methylpropan-2-yl)oxy]-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 : 248.67511964918535

    number of data points : 32768 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    165416640 PubChem
    The data in this table is sourced from UniChem at EBI.