Dataset

Triplinoine K[102]

This dataset contains NMR spectra obtained for the sample -Triplinoine K Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) NMR Pulse Sequence: 1d Temperature: 297.9968 Observed Frequency: 600.23 Magnetic Field Strength: 14.097358968168445 Number of Scans: 16 NMR Pulse Sequence: zg Spectral Width: 18.030519130907 Number of Data Points: 76920 Relaxation Delay: 30 Observed Frequency: 600.232902 Nucleus: 1H,1H NMR Solvent: MeOD NMR Probe: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) NMR Pulse Sequence: cosy Temperature: 298.0057 Observed Frequency: 600.23,600.23 Magnetic Field Strength: 14.097358968168445 Number of Scans: 16 NMR Pulse Sequence: cosygpqf Spectral Width: 12.0145530755999,12.0030117181785 Number of Data Points: 2048,256 Relaxation Delay: 2 Observed Frequency: 600.23360138,600.23360138 Nucleus: 1H,13C NMR Solvent: MeOD NMR Probe: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) NMR Pulse Sequence: hsqc Temperature: 298.0402 Observed Frequency: 600.23,150.927953546 Magnetic Field Strength: 14.097358968168445 Number of Scans: 32 NMR Pulse Sequence: hsqcedetgpsisp2.4 Spectral Width: 12.0145650900929,199.553643664195 Number of Data Points: 2048,256 Relaxation Delay: 5 Observed Frequency: 600.23300115,150.939273143 Nucleus: 1H,13C NMR Solvent: MeOD NMR Probe: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) NMR Pulse Sequence: hmbc Temperature: 297.98 Observed Frequency: 600.23,150.927953546 Magnetic Field Strength: 14.097358968168445 Number of Scans: 32 NMR Pulse Sequence: hmbcgpl2ndqf Spectral Width: 12.0145530755999,250.947551390514 Number of Data Points: 2048,512 Relaxation Delay: 5 Observed Frequency: 600.23360138,150.943046341355 Nucleus: 1H,1H NMR Solvent: MeOD NMR Probe: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) NMR Pulse Sequence: noesy Temperature: 297.9984 Observed Frequency: 600.23,600.23 Magnetic Field Strength: 14.097358968168445 Number of Scans: 24 NMR Pulse Sequence: noesyph Spectral Width: 12.0145530755999,12.0030117181785 Number of Data Points: 3604,256 Relaxation Delay: 3 Observed Frequency: 600.23360138,600.23360138

Chemical Information

molecular Image
InChI InChI=1S/C21H24O5/c1-16(22)25-20(15-19-12-7-13-21(24)26-19)14-18(23)11-6-5-10-17-8-3-2-4-9-17/h2-11,13,18-20,23H,12,14-15H2,1H3/b10-5+,11-6+/t18?,19-,20?/m1/s1
SMILES CC(=O)OC(CC(O)/C=C/C=C/C1=CC=CC=C1)C[C@H]1CC=CC(=O)O1
InChI Key OCNPVUFSJCMLNN-SLQZJJAVSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p158.s1615.d7219
License URL https://cdla.dev/permissive-1-0/
Source https://nmrxiv.org/D7219
Version
Author
Maintainer
Language english
MetadataPublished 2026-01-19T08:28:33.000000Z
Related Molecule
  • nfdi4chem-mol6822 (Unknown Molecule)
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ)

    Temperature : 298.0402 K

    magnetic field strength : 14.097358968168445 Tesla

    number of scans : 32 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.4

    Spectral Width : [12.0145650900929, 199.553643664195]

    number of data points : [2048, 256] points

    relaxation time measurement : 5 seconds

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.