Dataset

13c_Varian.

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.d1952
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1952
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)-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 : 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 : 248.675121561257

    number of data points : 32768 points

    relaxation time measurement : seconds

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