Dataset

SI_Outreach_std_linoleic_acid_05312024.1d

This dataset contains NMR spectra obtained for the sample -SI_Outreach_std_linoleic_acid_05312024 date: 2024-05-31T20:48:03.000Z isFt: true name: SI_Outreach_std_linoleic_acid_05312024/1 phc0: 152.9803 phc1: 3.0161 type: NMR Spectrum DECIM: 4170.66666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 2.2837976844835857 isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: 1d groupDelay: 67.9881591796875 temperature: 298.1471 spectrumSize: 65536 baseFrequency: 299.962 fieldStrength: 7.045086051170646 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 8 relaxationTime: 1 acquisitionTime: 0.0007298666666666666 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h5-6,8-9H,2-4,7,10-16H2,1H3,(H,18,19)/b6-5-,9-8-
SMILES CCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChI Key LEIXEEFBKOMCEQ-AFJQJTPPSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s669.d3377
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3377
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02 19:43:39
Related Molecule
  • (9Z,12Z)-heptadeca-9,12-dienoic acid
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H

    NMR spectrum by dimensionality : 1

    NMR probe : Z826801_0005 (PA SEI 300S1 H-C-D-05 Z)

    Temperature : 298.1471 K

    magnetic field strength : 7.045086051170646 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 15.9865837913851

    number of data points : 8 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    6431005 PubChem
    SCHEMBL6112653 SureChEMBL
    126208 Brenda
    The data in this table is sourced from UniChem at EBI.