Dataset

Compound 25[HSQC]

This dataset contains NMR spectra obtained for the sample -Compound 25 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0035 NMR Pulse Sequence: 1d Temperature: 298.1068 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: 298.1072 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 Z116098/0035 NMR Pulse Sequence: cosy Temperature: 298.0741 Observed Frequency: 400.13,400.13 Magnetic Field Strength: 9.397691291560301 Number of Scans: 1 NMR Pulse Sequence: cosygpppqf Spectral Width: 11.0778990182607,11.0778990182607 Number of Data Points: 2048,256 Relaxation Delay: 2 Observed Frequency: 400.132200715,400.132200715 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0035 NMR Pulse Sequence: hmbc Temperature: 298.1044 Observed Frequency: 400.13,100.612768526 Magnetic Field Strength: 9.397691291560301 Number of Scans: 4 NMR Pulse Sequence: hmbcgpl2ndqf Spectral Width: 11.0778990182607,240.048385639511 Number of Data Points: 2048,256 Relaxation Delay: 1.5 Observed Frequency: 400.132200715,100.623835930538 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0035 NMR Pulse Sequence: hsqc Temperature: 298.1503 Observed Frequency: 400.13,100.612768526 Magnetic Field Strength: 9.397691291560301 Number of Scans: 2 NMR Pulse Sequence: hsqcetgpsi2 Spectral Width: 11.0778990182607,178.10557964561 Number of Data Points: 1024,256 Relaxation Delay: 1.451667 Observed Frequency: 400.132200715,100.620918160251

Chemical Information

molecular Image
InChI InChI=1S/C18H24O8/c1-3-5-6-12-16(21)25-14(10-7-8-11-15(19)20)18(24)26-13(9-4-2)17(22)23/h3,5-6,8,11-14H,4,7,9-10H2,1-2H3,(H,19,20)(H,22,23)/b5-3+,11-8+,12-6+/t13-,14+/m1/s1
SMILES C/C=C/C=C/C(=O)O[C@@H](CC/C=C/C(=O)O)C(=O)O[C@H](CCC)C(=O)O
InChI Key QSSPZYQRUYKEKI-GPOPRSMLSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p156.s1585.d7058
License URL
Source https://nmrxiv.org/D7058
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 Z116098/0035

Temperature : 298.1503 K

magnetic field strength : 9.397691291560301 Tesla

number of scans : 2 scans

nuclear magnetic resonance pulse sequence : hsqcetgpsi2

Spectral Width : [11.0778990182607, 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.