Dataset

Compound 1[1H]

This dataset contains NMR spectra obtained for the sample -Compound 1 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) NMR Pulse Sequence: 1d Temperature: 297.9992 Observed Frequency: 150.80725745 Magnetic Field Strength: 14.083940007030296 Number of Scans: 4096 NMR Pulse Sequence: zgzrse Spectral Width: 227.065670481726 Number of Data Points: 37888 Relaxation Delay: 0.1 Observed Frequency: 150.822338180011 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) NMR Pulse Sequence: 1d Temperature: 298.0013 Observed Frequency: 599.75 Magnetic Field Strength: 14.086085402527406 Number of Scans: 64 NMR Pulse Sequence: zg30 Spectral Width: 19.8494472135723 Number of Data Points: 49152 Relaxation Delay: 2 Observed Frequency: 599.752818135

Chemical Information

molecular Image
InChI InChI=1S/C37H55NO6Si/c1-23-13-12-14-29-33(44-45(10,11)35(5,6)7)25(3)24(2)32-30(21-27-15-17-28(42-9)18-16-27)38-34(40)37(29,32)31(43-26(4)39)19-20-36(8,41)22-23/h12,14-20,23-24,29-33,41H,3,13,21-22H2,1-2,4-11H3,(H,38,40)/b14-12+,20-19+/t23-,24+,29-,30-,31+,32-,33+,36-,37+/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(C)=O)/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 CWUSRVMCNVTJOF-HTDMDTRXSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p127.s1334.d5892
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D5892
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 : CDCl3

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

NMR probe : Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT)

Temperature : 298.0013 K

magnetic field strength : 14.086085402527406 Tesla

number of scans : 64 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 19.8494472135723

number of data points : 49152 points

relaxation time measurement : 2 seconds

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