Dataset

KL-EpoxCytoC-21-BDP[13C]

This dataset contains NMR spectra obtained for the sample -KL-EpoxCytoC-21-BDP Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: 1d Temperature: 297.9996 Observed Frequency: 125.805565 Magnetic Field Strength: 11.749023621081376 Number of Scans: 10240 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: 298.0012 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: 298.0017 Observed Frequency: 500.32,500.32 Magnetic Field Strength: 11.750813253176341 Number of Scans: 1 NMR Pulse Sequence: cosygpppqf Spectral Width: 7.30523729508689,7.30523729508689 Number of Data Points: 2048,512 Relaxation Delay: 2 Observed Frequency: 500.32197622,500.32197622 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: dept Temperature: 298.0003 Observed Frequency: 125.805565 Magnetic Field Strength: 11.749023621081376 Number of Scans: 2048 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: 297.9997 Observed Frequency: 500.32,125.805565 Magnetic Field Strength: 11.750813253176341 Number of Scans: 6 NMR Pulse Sequence: hmbcetgpl2nd Spectral Width: 7.30523729508688,199.697969077287 Number of Data Points: 2048,1024 Relaxation Delay: 2 Observed Frequency: 500.32197622,125.8181455565 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: hsqc Temperature: 297.9986 Observed Frequency: 500.32,125.805565 Magnetic Field Strength: 11.750813253176341 Number of Scans: 2 NMR Pulse Sequence: hsqcetgpsisp2.2 Spectral Width: 7.30523729508689,130.726936182863 Number of Data Points: 2048,1024 Relaxation Delay: 2 Observed Frequency: 500.32197622,125.81468595

Chemical Information

molecular Image
InChI InChI=1S/C42H48BF2N3O7/c1-22-11-10-14-30-35(50)26(5)25(4)34-31(20-27-12-8-7-9-13-27)46-40(52)42(30,34)39(36-38(55-36)41(6,53)37(22)51)54-33(49)18-17-28-15-16-29-21-32-23(2)19-24(3)47(32)43(44,45)48(28)29/h7-10,12-16,19,21-22,30-31,34-36,38-39,50,53H,11,17-18,20H2,1-6H3,(H,46,52)/b14-10+/t22-,30-,31-,34-,35+,36+,38+,39+,41-,42-/m0/s1
SMILES CC1=CC(C)=[N+]2C1=CC1=CC=C(CCC(=O)O[C@@H]3[C@@H]4O[C@H]4[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]4[C@H](O)C(C)=C(C)[C@H]5[C@H](CC6=CC=CC=C6)NC(=O)[C@@]345)N1[B-]2(F)F
InChI Key QFYGTWXURSGXPL-BTBOSPAMSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p127.s1337.d5901
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D5901
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 : CDCl3

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

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

Temperature : 297.9996 K

magnetic field strength : 11.749023621081376 Tesla

number of scans : 10240 scans

nuclear magnetic resonance pulse sequence : zgpg30

Spectral Width : 248.371373848336

number of data points : 131072 points

relaxation time measurement : 2.38 seconds

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