Dataset

Compound 5[13C]

This dataset contains NMR spectra obtained for the sample -Compound 5 Nucleus: 13C NMR Solvent: MeOD NMR Probe: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) NMR Pulse Sequence: 1d Temperature: 298.0002 Observed Frequency: 201.132500478 Magnetic Field Strength: 18.783831216712734 Number of Scans: 6144 NMR Pulse Sequence: zgzrse Spectral Width: 221.933038485993 Number of Data Points: 37888 Relaxation Delay: 0.1 Observed Frequency: 201.15462505 Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) NMR Pulse Sequence: 1d Temperature: 298.0009 Observed Frequency: 799.89 Magnetic Field Strength: 18.78669254293897 Number of Scans: 96 NMR Pulse Sequence: zg30 Spectral Width: 20.0347119277826 Number of Data Points: 49152 Relaxation Delay: 2 Observed Frequency: 799.893758563

Chemical Information

molecular Image
InChI InChI=1S/C43H62N2O13/c1-26-12-11-15-30-34(47)28(3)27(2)33-31(24-29-13-9-8-10-14-29)45-39(49)43(30,33)38(35-37(57-35)42(7,51)36(26)48)56-32(46)25-55-23-22-54-21-20-53-19-18-52-17-16-44-40(50)58-41(4,5)6/h8-11,13-15,26,30-31,33-35,37-38,47,51H,12,16-25H2,1-7H3,(H,44,50)(H,45,49)/b15-11+/t26-,30-,31-,33-,34+,35+,37+,38+,42-,43-/m0/s1
SMILES CC1=C(C)[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@]23[C@H](OC(=O)COCCOCCOCCOCCNC(=O)OC(C)(C)C)[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 KTSGQGKLXLRNCE-AHACFVBLSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p127.s1338.d5907
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D5907
Version
Author
Maintainer
Language english
MetadataPublished 2025-09-08T13:49:37.000000Z
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : MeOD

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT)

Temperature : 298.0002 K

magnetic field strength : 18.783831216712734 Tesla

number of scans : 6144 scans

nuclear magnetic resonance pulse sequence : zgzrse

Spectral Width : 221.933038485993

number of data points : 37888 points

relaxation time measurement : 0.1 seconds

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