Dataset

Compound 8[COSY]

This dataset contains NMR spectra obtained for the sample -Compound 8 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z168771_0019 (CPP1.1 BBO 500S1 BB-H&F-D-05 Z XT) NMR Pulse Sequence: 1d Temperature: 298.1008 Observed Frequency: 125.7251 Magnetic Field Strength: 11.74150896792855 Number of Scans: 1024 NMR Pulse Sequence: zgpg30 Spectral Width: 272.363910057404 Number of Data Points: 65400 Relaxation Delay: 2 Observed Frequency: 125.73830114 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z168771_0019 (CPP1.1 BBO 500S1 BB-H&F-D-05 Z XT) NMR Pulse Sequence: 1d Temperature: 298.0976 Observed Frequency: 500 Magnetic Field Strength: 11.743297542748984 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 31.2497656267578 Number of Data Points: 65384 Relaxation Delay: 1 Observed Frequency: 500.00375 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0725 NMR Pulse Sequence: cosy Temperature: 298.0928 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: Z168771_0019 (CPP1.1 BBO 500S1 BB-H&F-D-05 Z XT) NMR Pulse Sequence: hmbc Temperature: 298.0986 Observed Frequency: 500,125.7251 Magnetic Field Strength: 11.743297542748984 Number of Scans: 4 NMR Pulse Sequence: hmbcgpl2ndqf Spectral Width: 18.1816818192045,239.999589989193 Number of Data Points: 2048,256 Relaxation Delay: 1.5 Observed Frequency: 500.00375,125.73892976 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z168771_0019 (CPP1.1 BBO 500S1 BB-H&F-D-05 Z XT) NMR Pulse Sequence: hsqc Temperature: 298.1003 Observed Frequency: 500,125.7251 Magnetic Field Strength: 11.743297542748984 Number of Scans: 2 NMR Pulse Sequence: hsqcetgpsi2 Spectral Width: 18.1816818192045,177.97408741428 Number of Data Points: 1024,256 Relaxation Delay: 1.5 Observed Frequency: 500.00375,125.73528373 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0725 NMR Pulse Sequence: noesy Temperature: 298.1069 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: 2.5 Observed Frequency: 400.133000975,400.133000975

Chemical Information

molecular Image
InChI InChI=1S/C18H24O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12,14-15,17,21H,4,8-9,11H2,1-2H3/b5-3+,10-7?,12-6+/t14-,15+,17+/m1/s1
SMILES C/C=C/C=C/C(=O)O[C@H]1CCC=CC(=O)[C@H](O)[C@@H](CCC)OC1=O
InChI Key PETRRQIFXXQOBN-HLDOIOFLSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p156.s1597.d7132
License URL
Source https://nmrxiv.org/D7132
Version
Author
Maintainer
Language english
MetadataPublished 2026-01-05T09:02:12.000000Z
Related Molecule
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
NMR solvent : CDCl3

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

NMR spectrum by dimensionality : 2

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

Temperature : 298.0928 K

magnetic field strength : 9.397691291560301 Tesla

number of scans : 1 scans

nuclear magnetic resonance pulse sequence : cosygpppqf

Spectral Width : [17.5011836149094, 17.5011836149094]

number of data points : [2048, 256] points

relaxation time measurement : 2 seconds

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