Dataset

KL-MDK3-178[2]

This dataset contains NMR spectra obtained for the sample -KL-MDK3-178 date: 2023-11-27T18:37:06.000Z isFt: true name: KL-MDK3-178/2 phc0: -81.08 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: CDCl3 dimension: 1 increment: 2.2054941348226667 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298.0005 spectrumSize: 131072 baseFrequency: 599.75 fieldStrength: 14.086085434787059 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 19.849447213404 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999993 frequencyOffset: 2818.140085992127 originFrequency: 599.752818140086 pulseStrength90: 36818.85125184094 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-11-27T19:27:29.000Z isFt: true name: KL-MDK3-178/3 phc0: -96.76 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: CDCl3 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: 297.9991 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/C22H31BF2N6O4/c1-17-15-18(2)30-21(17)16-20-4-3-19(31(20)23(30,24)25)5-6-22(32)27-7-9-33-11-13-35-14-12-34-10-8-28-29-26/h3-4,15-16H,5-14H2,1-2H3,(H,27,32)
SMILES	CC1=CC(C)=[N+]2C1=CC1=CC=C(CCC(=O)NCCOCCOCCOCCN=[N+]=[N-])N1[B-]2(F)F
InChI Key	LITNZLCFLNPGJP-UHFFFAOYSA-N

Data and Resources

KL-MDK3-178[2]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p121.s1245.d5348
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D5348
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 : 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 : 298.0005 K magnetic field strength : 14.086085434787059 Tesla number of scans : 32 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 19.849447213404 number of data points : 10 points relaxation time measurement : 2 seconds

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