Dataset

Compound 2[1H]

This dataset contains NMR spectra obtained for the sample -Compound 2 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: 1d Temperature: 297.9997 Observed Frequency: 125.805565 Magnetic Field Strength: 11.749023621081376 Number of Scans: 672 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: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: 1d Temperature: 297.9997 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: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: cosy Temperature: 297.9995 Observed Frequency: 500.32,500.32 Magnetic Field Strength: 11.750813253176341 Number of Scans: 1 NMR Pulse Sequence: cosygpppqf Spectral Width: 7.9948544926208,7.9948544926208 Number of Data Points: 2048,512 Relaxation Delay: 2 Observed Frequency: 500.32180119,500.32180119 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: dept Temperature: 298.0009 Observed Frequency: 125.805565 Magnetic Field Strength: 11.749023621081376 Number of Scans: 864 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: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: hmbc Temperature: 298.0004 Observed Frequency: 500.32,125.805565 Magnetic Field Strength: 11.750813253176341 Number of Scans: 4 NMR Pulse Sequence: hmbcetgpl2nd Spectral Width: 7.9948544926208,191.982860662218 Number of Data Points: 2048,1024 Relaxation Delay: 2 Observed Frequency: 500.32180119,125.81638427859 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: hsqc Temperature: 298.0003 Observed Frequency: 500.32,125.805565 Magnetic Field Strength: 11.750813253176341 Number of Scans: 2 NMR Pulse Sequence: hsqcetgpsisp2.2 Spectral Width: 7.9948544926208,155.239012913365 Number of Data Points: 2048,1024 Relaxation Delay: 2 Observed Frequency: 500.32180119,125.814056875638

Chemical Information

molecular Image
InChI InChI=1S/C35H53NO5Si/c1-22-12-11-13-27-31(41-42(9,10)33(4,5)6)24(3)23(2)30-28(20-25-14-16-26(40-8)17-15-25)36-32(38)35(27,30)29(37)18-19-34(7,39)21-22/h11,13-19,22-23,27-31,37,39H,3,12,20-21H2,1-2,4-10H3,(H,36,38)/b13-11+,19-18+/t22-,23+,27-,28-,29+,30-,31+,34-,35+/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](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 MVSZKKVLWGLIHQ-ZHCPUHCDSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p127.s1336.d5896
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D5896
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 : Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z)

Temperature : 297.9997 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.