Dataset

Compound 3[1H]

This dataset contains NMR spectra obtained for the sample -Compound 3 Nucleus: 13C NMR Solvent: MeOD NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: 1d Temperature: 298.0002 Observed Frequency: 125.805565 Magnetic Field Strength: 11.749023621081376 Number of Scans: 2048 NMR Pulse Sequence: zgpg30 Spectral Width: 248.371373848336 Number of Data Points: 131072 Relaxation Delay: 2.38 Observed Frequency: 125.819652707169 Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: 1d Temperature: 298.0002 Observed Frequency: 500.32 Magnetic Field Strength: 11.750813253176341 Number of Scans: 24 NMR Pulse Sequence: zg30 Spectral Width: 19.987084766512 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 500.323089476 Nucleus: 1H,1H NMR Solvent: MeOD NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: cosy Temperature: 297.9971 Observed Frequency: 500.32,500.32 Magnetic Field Strength: 11.750813253176341 Number of Scans: 1 NMR Pulse Sequence: cosygpppqf Spectral Width: 7.5026761400003,7.5026761400003 Number of Data Points: 2048,512 Relaxation Delay: 2 Observed Frequency: 500.32197628,500.32197628 Nucleus: 13C NMR Solvent: MeOD NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: dept Temperature: 297.9995 Observed Frequency: 125.805565 Magnetic Field Strength: 11.749023621081376 Number of Scans: 960 NMR Pulse Sequence: deptsp135 Spectral Width: 248.371373842747 Number of Data Points: 131072 Relaxation Delay: 2 Observed Frequency: 125.81965271 Nucleus: 1H,13C NMR Solvent: MeOD NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: hmbc Temperature: 298.001 Observed Frequency: 500.32,125.805565 Magnetic Field Strength: 11.750813253176341 Number of Scans: 4 NMR Pulse Sequence: hmbcetgpl2nd Spectral Width: 7.5026761400003,215.974347520026 Number of Data Points: 2048,1024 Relaxation Delay: 2 Observed Frequency: 500.32197628,125.82009556 Nucleus: 1H,13C NMR Solvent: MeOD NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: hsqc Temperature: 298.0019 Observed Frequency: 500.32,125.805565 Magnetic Field Strength: 11.750813253176341 Number of Scans: 2 NMR Pulse Sequence: hsqcetgpsisp2.2 Spectral Width: 7.5026761400003,130.726805564831 Number of Data Points: 2048,1024 Relaxation Delay: 2 Observed Frequency: 500.32197628,125.81481166

Chemical Information

molecular Image
InChI InChI=1S/C28H35NO6/c1-14-9-8-12-18-21(30)16(3)15(2)20-19(13-17-10-6-5-7-11-17)29-26(33)28(18,20)24(32)22-25(35-22)27(4,34)23(14)31/h5-8,10-12,14,18-22,24-25,30,32,34H,9,13H2,1-4H3,(H,29,33)/b12-8+/t14-,18-,19-,20-,21+,22-,24+,25+,27-,28-/m0/s1
SMILES CC1=C(C)[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@]23[C@H](O)[C@@H]2O[C@H]2[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChI Key PJQNNAWRTWTXKU-JPAYALRWSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p127.s1339.d5910
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D5910
Version
Author
Maintainer
Language english
MetadataPublished 2025-09-08T13:49:37.000000Z
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : MeOD

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

NMR probe : Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z)

Temperature : 298.0002 K

magnetic field strength : 11.750813253176341 Tesla

number of scans : 24 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 19.987084766512

number of data points : 65536 points

relaxation time measurement : 2 seconds

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