Dataset

KL-MDK4-130-prepTLC[2]

This dataset contains NMR spectra obtained for the sample -KL-MDK4-130-prepTLC date: 2024-09-20T16:28:39.000Z isFt: true name: KL-MDK4-130-prepTLC/2 phc0: -88.28 phc1: 0 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 2.205494134841367 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 297.9998 spectrumSize: 131072 baseFrequency: 599.75 fieldStrength: 14.086085434787059 numberOfScans: 64 pulseSequence: zg30 spectralWidth: 19.8494472135723 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999998 frequencyOffset: 2818.1349999840677 originFrequency: 599.752818135 pulseStrength90: 34153.00546448087 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-09-21T06:07:06.000Z isFt: true name: KL-MDK4-130-prepTLC/3 phc0: -93.78 phc1: 0 type: NMR Spectrum DECIM: 584 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 25.229266676075557 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 297.9986 spectrumSize: 262144 baseFrequency: 150.80725745 fieldStrength: 14.083084843414596 numberOfScans: 4096 pulseSequence: zgzrse spectralWidth: 227.06340008468 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013139999999999997 frequencyOffset: 16588.79599997931 originFrequency: 150.823846246 pulseStrength90: 20833.333333333332 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

InChI	InChI=1S/C35H45BF2N8O10S2.K/c1-26-22-27(2)44-33(26)23-32-11-10-30(45(32)36(44,37)38)12-13-34(47)39-14-16-53-18-20-55-21-19-54-17-15-43-24-29(40-42-43)4-3-5-35(41-56-58(50,51)52)57-25-28-6-8-31(9-7-28)46(48)49;/h6-11,22-24H,3-5,12-21,25H2,1-2H3,(H,39,47)(H,50,51,52);/q;+1/p-1/b41-35-;
SMILES	CC1=CC(C)=[N+]2C1=CC1=CC=C(CCC(=O)NCCOCCOCCOCCN3C=C(CCC/C(=N/OS(=O)(=O)[O-])SCC4=CC=C([N+](=O)[O-])C=C4)N=N3)N1[B-]2(F)F.[K+]
InChI Key	GXANOXQGXPYWHN-JFGOCFGSSA-M

Data and Resources

KL-MDK4-130-prepTLC[2]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p121.s1244.d5346
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D5346
Version
Author
Maintainer
Language	english
MetadataPublished	2025-07-03T11:24:24.000000Z
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 : Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) Temperature : 297.9998 K magnetic field strength : 14.086085434787059 Tesla number of scans : 64 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 19.8494472135723 number of data points : 10 points relaxation time measurement : 2 seconds

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