Dataset

12a_Varian[12a_HEE295_20140210_02.1H.fid]

This dataset contains NMR spectra obtained for the sample -12a_Varian name: 12a_HEE295_20140210_02.13C.fid phc0: 51.663444519 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 100.532776263 spectralWidth: 248.67511799931242 numberOfPoints: 32768 frequencyOffset: 11058.836999993106 originFrequency: 100.5438351 name: 12a_HEE295_20140210_02.1H.fid phc0: -75.0376831007 isFid: true nucleus: 1H solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 399.811873561 spectralWidth: 17.96822085846317 numberOfPoints: 16384 frequencyOffset: 2802.3389999702886 originFrequency: 399.8146759 name: 12a_HEE295_20140210_02.dept.fid phc0: -35.8858695652 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 100.532776263 spectralWidth: 248.67511799931242 numberOfPoints: 32768 frequencyOffset: 11058.836999993106 originFrequency: 100.5438351

Chemical Information

molecular Image
InChI InChI=1S/C17H30O3/c1-5-6-7-8-9-10-11-15-14(18)12-13-16(19-15)20-17(2,3)4/h12-13,15-16H,5-11H2,1-4H3/t15-,16?/m1/s1
SMILES CCCCCCCC[C@H]1OC(OC(C)(C)C)C=CC1=O
InChI Key BMHCBBLRQFEKMM-AAFJCEBUSA-N
Molecular Formula C17H30O3
Exact Mass 282.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p57.s372.d1933
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1933
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)-2-[(2-methylpropan-2-yl)oxy]-6-octyl-2H-pyran-5-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 : 17.96822085846317

    number of data points : 16384 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    165416619 PubChem
    The data in this table is sourced from UniChem at EBI.