Dataset

Compound 42[HSQC]

This dataset contains NMR spectra obtained for the sample -Compound 42 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0725 NMR Pulse Sequence: 1d Temperature: 298.1441 Observed Frequency: 100.612769 Magnetic Field Strength: 9.39626001094152 Number of Scans: 512 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: 298.1053 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: 298.1632 Observed Frequency: 400.13,400.13 Magnetic Field Strength: 9.397691291560301 Number of Scans: 1 NMR Pulse Sequence: cosygpppqf Spectral Width: 15.0190445926025,15.0190445926025 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: 298.164 Observed Frequency: 400.13,100.612768526 Magnetic Field Strength: 9.397691291560301 Number of Scans: 4 NMR Pulse Sequence: hmbcgpl2ndqf Spectral Width: 15.0190445926025,240.048385639511 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: 298.2068 Observed Frequency: 400.13,100.612768526 Magnetic Field Strength: 9.397691291560301 Number of Scans: 2 NMR Pulse Sequence: hsqcetgpsi2 Spectral Width: 15.0190445926025,178.10557964561 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: roesy Temperature: 298.1796 Observed Frequency: 400.13,400.13 Magnetic Field Strength: 9.397691291560301 Number of Scans: 8 NMR Pulse Sequence: roesyadjsphpr Spectral Width: 15.0190445926025,15.0190445926025 Number of Data Points: 2048,256 Relaxation Delay: 2 Observed Frequency: 400.133000975,400.133000975

Chemical Information

molecular Image
InChI InChI=1S/C14H20O5/c1-3-5-11-14(18-8(2)15)13(17)12-9(16)6-4-7-10(12)19-11/h10-11,14,16H,3-7H2,1-2H3/t10-,11+,14+/m0/s1
SMILES CCC[C@H]1O[C@H]2CCCC(O)=C2C(=O)[C@@H]1OC(C)=O
InChI Key XNCPHVPPWGESIZ-MISXGVKJSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p156.s1589.d7080
License URL
Source https://nmrxiv.org/D7080
Version
Author
Maintainer
Language english
MetadataPublished 2026-01-05T09:02:12.000000Z
Related 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 : 298.2068 K

magnetic field strength : 9.397691291560301 Tesla

number of scans : 2 scans

nuclear magnetic resonance pulse sequence : hsqcetgpsi2

Spectral Width : [15.0190445926025, 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.