Dataset

Lacrymaric acid[15]

This dataset contains NMR spectra obtained for the sample -Lacrymaric acid Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z114229_0001 (PA BBO 500S2 BBF-H-D-05 Z BTO PLUS) NMR Pulse Sequence: 1d Temperature: 298.1342 Observed Frequency: 500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 19.9946778845251 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 500.133088302 Nucleus: 1H,1H NMR Solvent: MeOD NMR Probe: Z114229_0001 (PA BBO 500S2 BBF-H-D-05 Z BTO PLUS) NMR Pulse Sequence: cosy Temperature: 297.8111 Observed Frequency: 500.13,500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 4 NMR Pulse Sequence: cosygpppqf Spectral Width: 6.44991616913688,6.44991616913687 Number of Data Points: 3072,512 Relaxation Delay: 1.760384 Observed Frequency: 500.131531483855,500.131531483855 Nucleus: 1H,13C NMR Solvent: MeOD NMR Probe: Z114229_0001 (PA BBO 500S2 BBF-H-D-05 Z BTO PLUS) NMR Pulse Sequence: hsqc Temperature: 298.0265 Observed Frequency: 500.13,125.757789 Magnetic Field Strength: 11.746350800110099 Number of Scans: 8 NMR Pulse Sequence: hsqcedetgp Spectral Width: 6.44991616913688,210.343879508516 Number of Data Points: 768,512 Relaxation Delay: 2 Observed Frequency: 500.131531483855,125.77036478 Nucleus: 1H,13C NMR Solvent: MeOD NMR Probe: Z114229_0001 (PA BBO 500S2 BBF-H-D-05 Z BTO PLUS) NMR Pulse Sequence: hmbc Temperature: 297.9188 Observed Frequency: 500.13,125.757789 Magnetic Field Strength: 11.746350800110099 Number of Scans: 16 NMR Pulse Sequence: hmbcetgpl3nd Spectral Width: 6.44991616913688,219.640847379408 Number of Data Points: 1024,384 Relaxation Delay: 2 Observed Frequency: 500.131531483855,125.77036431 Nucleus: 13C NMR Solvent: MeOD NMR Probe: Z114229_0001 (PA BBO 500S2 BBF-H-D-05 Z BTO PLUS) NMR Pulse Sequence: 1d Temperature: 297.9188 Observed Frequency: 125.757789 Magnetic Field Strength: 11.74456180452723 Number of Scans: 256 NMR Pulse Sequence: zgpg30 Spectral Width: 236.636865340725 Number of Data Points: 65536 Relaxation Delay: 2.5 Observed Frequency: 125.770364305 Nucleus: 1H,1H NMR Solvent: MeOD NMR Probe: Z129773_0037 NMR Pulse Sequence: noesy Temperature: 298.000289638494 Observed Frequency: 600.27,600.27 Magnetic Field Strength: 14.098298431971864 Number of Scans: 8 NMR Pulse Sequence: noesygpphzs Spectral Width: 9.79946279100875,9.79946288900338 Number of Data Points: 2048,256 Relaxation Delay: 1.5 Observed Frequency: 600.27300135,600.27300135

Chemical Information

Molecular Image
InChI InChI=1S/C24H38O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h9-10,13-14H,5-8,11-12,15-18H2,1-4H3,(H,25,26)(H,27,28)/b19-9+,20-10+,21-13+,22-14+
SMILES C/C(=C\CC/C=C(\C)CC/C=C(\C)CCC(=O)O)CC/C=C(\C)CCC(=O)O
InChIKey GYCMIMWTHLQJFK-HYVFKDFLSA-N
Exact Mass 390.600 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p203.s2331.d9155
License URL
Source https://nmrxiv.org/D9155
Version
Author Théo Ozga, Franck Cantet, Jean-Michel Bellanger, Matteo Bonazzi, Aurélie Urbain
Maintainer
Language english
MetadataPublished 2026-09-04T22:00:00.000000Z
Related Molecule
  • Lacrymaric acid[11]
    • Field Value
    Measurement Technique noesy
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe : Z129773_0037

    Temperature : 298.000289638494 K

    magnetic field strength : 14.098298431971864 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : noesygpphzs

    Spectral Width : [9.79946279100875, 9.79946288900338]

    number of data points : [2048, 256] points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    102361677 pubchem
    The data in this table is sourced from UniChem at EBI.