Dataset

Compound 43[HSQC]

This dataset contains NMR spectra obtained for the sample -Compound 43 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0725 NMR Pulse Sequence: 1d Temperature: 298.1115 Observed Frequency: 100.612769 Magnetic Field Strength: 9.39626001094152 Number of Scans: 256 NMR Pulse Sequence: zgpg30 Spectral Width: 250.960929380182 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 100.623333340745 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0035 NMR Pulse Sequence: 1d Temperature: 298.155 Observed Frequency: 400.13 Magnetic Field Strength: 9.397691291560301 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 24.9916902020906 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 400.133000975 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0725 NMR Pulse Sequence: cosy Temperature: 298.079 Observed Frequency: 400.13,400.13 Magnetic Field Strength: 9.397691291560301 Number of Scans: 1 NMR Pulse Sequence: cosygpppqf Spectral Width: 17.5011836149094,17.5011836149094 Number of Data Points: 2048,256 Relaxation Delay: 2 Observed Frequency: 400.133000975,400.133000975 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0725 NMR Pulse Sequence: hmbc Temperature: 298.0913 Observed Frequency: 400.13,100.612768526 Magnetic Field Strength: 9.397691291560301 Number of Scans: 4 NMR Pulse Sequence: hmbcgpl2ndqf Spectral Width: 17.5011836149094,240.048385639511 Number of Data Points: 2048,256 Relaxation Delay: 1.5 Observed Frequency: 400.133000975,100.623835930538 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0725 NMR Pulse Sequence: hsqc Temperature: 298.1564 Observed Frequency: 400.13,100.612768526 Magnetic Field Strength: 9.397691291560301 Number of Scans: 2 NMR Pulse Sequence: hsqcetgpsi2 Spectral Width: 17.5011836149094,178.10557964561 Number of Data Points: 1024,256 Relaxation Delay: 1.451667 Observed Frequency: 400.133000975,100.620918160251 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0725 NMR Pulse Sequence: noesy Temperature: 298.1161 Observed Frequency: 400.13,400.13 Magnetic Field Strength: 9.397691291560301 Number of Scans: 4 NMR Pulse Sequence: noesygpphpp Spectral Width: 17.5011836149094,17.5011836149094 Number of Data Points: 2048,128 Relaxation Delay: 1.928319 Observed Frequency: 400.133000975,400.133000975

Chemical Information

molecular Image
InChI InChI=1S/C12H18O3/c1-2-4-8-7-10(14)12-9(13)5-3-6-11(12)15-8/h8,11,13H,2-7H2,1H3/t8-,11+/m0/s1
SMILES CCC[C@H]1CC(=O)C2=C(O)CCC[C@H]2O1
InChI Key XJRXAOUTDJXJTD-GZMMTYOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p156.s1568.d6964
License URL
Source https://nmrxiv.org/D6964
Version
Author
Maintainer
Language english
MetadataPublished 2026-01-05T09:02:12.000000Z
Related Molecule
  • nfdi4chem-mol8486 (Unknown Molecule)
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0725

    Temperature : 298.1564 K

    magnetic field strength : 9.397691291560301 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : hsqcetgpsi2

    Spectral Width : [17.5011836149094, 178.10557964561]

    number of data points : [1024, 256] points

    relaxation time measurement : 1.451667 seconds

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