Dataset

3c_Varian.

This dataset contains NMR spectra obtained for the sample -3c_Varian name: 3c_HEE308_20140217_04.13C.fid phc0: 52.9560300399 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 100.53277549 spectralWidth: 248.67511991138403 numberOfPoints: 32768 frequencyOffset: 11059.609999989561 originFrequency: 100.5438351 name: 3c_HEE308_20140217_04.1H.fid phc0: -78.3317443972 isFid: true nucleus: 1H solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 399.811875694 spectralWidth: 17.96822076260255 numberOfPoints: 16384 frequencyOffset: 2800.2060000176243 originFrequency: 399.8146759 name: 3c_HEE308_20140217_04.dept.fid phc0: -42.7299820467 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 100.53277549 spectralWidth: 248.67511991138403 numberOfPoints: 32768 frequencyOffset: 11059.609999989561 originFrequency: 100.5438351

Chemical Info

molecular Image
InChI InChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(20)15(18)12-13-16(17)19/h12-13,15,18,20H,2-11,14H2,1H3/t15-,17+/m0/s1
SMILES CCCCCCCCCCCC[C@]1(O)C(=O)C=C[C@@H]1O
InChI Key LLHNPPQNZJXJID-DOTOQJQBSA-N
Molecular Formula C17H30O3
Exact Mass 282.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p57.s380.d1954
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1954
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
MetadataCreated 2024-05-15T09:28:38.287946
MetadataModified 2025-02-03T16:25:18.274499
MetadataPublished 2024-01-19 09:20:10
Related Molecule
  • (4S,5R)-5-dodecyl-4,5-dihydroxycyclopent-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 : 248.67511991138403

    number of data points : 32768 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    165416624 PubChem
    The data in this table is sourced from UniChem at EBI.