Dataset

13c_Varian[13c_HEE301_20140213_13.1H.fid]

This dataset contains NMR spectra obtained for the sample -13c_Varian name: 13c_HEE301_20140213_13.13C.fid phc0: 54.7528308736 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 100.532774823 spectralWidth: 248.675121561257 numberOfPoints: 32768 frequencyOffset: 11060.276999998565 originFrequency: 100.5438351 name: 13c_HEE301_20140213_13.1H.fid phc0: -78.4418680435 isFid: true nucleus: 1H solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 399.811876245 spectralWidth: 17.968220737839676 numberOfPoints: 16384 frequencyOffset: 2799.654999989798 originFrequency: 399.8146759 name: 13c_HEE301_20140213_13.dept.fid phc0: -30.9168131963 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 100.532774823 spectralWidth: 248.675121561257 numberOfPoints: 32768 frequencyOffset: 11060.276999998565 originFrequency: 100.5438351

Chemical Information

molecular Image
InChI InChI=1S/C21H38O3/c1-5-6-7-8-9-10-11-12-13-14-17-21(23)18(22)15-16-19(21)24-20(2,3)4/h15-16,19,23H,5-14,17H2,1-4H3/t19-,21-/m0/s1
SMILES CCCCCCCCCCCC[C@]1(O)C(=O)C=C[C@@H]1OC(C)(C)C
InChI Key XYTFEHOVKCFNQD-FPOVZHCZSA-N
Molecular Formula C21H38O3
Exact Mass 338.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p57.s378.d1951
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1951
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)-5-dodecyl-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-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 : 17.968220737839676

    number of data points : 16384 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    165416623 PubChem
    The data in this table is sourced from UniChem at EBI.