Dataset

Compound 4[1H]

This dataset contains NMR spectra obtained for the sample -Compound 4 Nucleus: 13C NMR Solvent: MeOD NMR Probe: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) NMR Pulse Sequence: 1d Temperature: 297.9991 Observed Frequency: 201.132500478 Magnetic Field Strength: 18.783831216712734 Number of Scans: 4096 NMR Pulse Sequence: zgzrse Spectral Width: 221.937474995205 Number of Data Points: 37888 Relaxation Delay: 0.1 Observed Frequency: 201.150603988 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 Observed Frequency: 799.89 Magnetic Field Strength: 18.78669254293897 Number of Scans: 32 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/C50H80N2O12Si/c1-34-15-14-16-39-44(64-65(12,13)48(7,8)9)36(3)35(2)43-40(31-37-17-19-38(57-11)20-18-37)52-45(54)50(39,43)41(21-22-49(10,56)32-34)62-42(53)33-61-30-29-60-28-27-59-26-25-58-24-23-51-46(55)63-47(4,5)6/h14,16-22,34-35,39-41,43-44,56H,3,15,23-33H2,1-2,4-13H3,(H,51,55)(H,52,54)/b16-14+,22-21+/t34-,35+,39-,40-,41+,43-,44+,49-,50+/m0/s1
SMILES C=C1[C@@H](C)[C@H]2[C@H](CC3=CC=C(OC)C=C3)NC(=O)[C@]23[C@H](OC(=O)COCCOCCOCCOCCNC(=O)OC(C)(C)C)/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O[Si](C)(C)C(C)(C)C
InChI Key IAHBRMDSQCEHHN-DWJCXVHWSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p127.s1335.d5894
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D5894
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 : Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT)

Temperature : 298 K

magnetic field strength : 18.78669254293897 Tesla

number of scans : 32 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 20.0347119277826

number of data points : 49152 points

relaxation time measurement : 2 seconds

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