Dataset

KL-MDK3-144_11.12.23.hsqc

This dataset contains NMR spectra obtained for the sample -KL-MDK3-144_11.12.23 date: 2023-12-11T18:06:37.000Z isFt: false name: KL-MDK3-144_11.12.23/2 phc0: 84.24 phc1: 0 type: NMR FID DECIM: 1680 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00004199999999999998 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 297.9994 spectrumSize: 131072 baseFrequency: 599.75 digitalFilter: 76 fieldStrength: 14.086085434787059 numberOfScans: 64 pulseSequence: zg30 spectralWidth: 19.8494472135723 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999998 frequencyOffset: 2818.1349999840677 originFrequency: 599.752818135 pulseStrength90: 40128.410914927765 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-12-11T18:06:37.000Z isFt: true name: KL-MDK3-144_11.12.23/2 phc0: 84.24 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: 2.205494134841367 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 297.9994 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: 40128.410914927765 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-12-11T18:56:44.000Z isFt: false name: KL-MDK3-144_11.12.23/3 phc0: 97.56 phc1: 0 type: NMR FID DECIM: 584 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.00001460000000000003 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 298 spectrumSize: 262144 baseFrequency: 150.80725745 digitalFilter: 76 fieldStrength: 14.083084843414596 numberOfScans: 4096 pulseSequence: zgzrse spectralWidth: 227.063400078641 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013140000000000027 frequencyOffset: 16588.800010993054 originFrequency: 150.823846250011 pulseStrength90: 20833.333333333332 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-12-11T18:56:44.000Z isFt: true name: KL-MDK3-144_11.12.23/3 phc0: 97.56 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: 25.229266675404556 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 298 spectrumSize: 262144 baseFrequency: 150.80725745 fieldStrength: 14.083084843414596 numberOfScans: 4096 pulseSequence: zgzrse spectralWidth: 227.063400078641 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013140000000000027 frequencyOffset: 16588.800010993054 originFrequency: 150.823846250011 pulseStrength90: 20833.333333333332 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-12-11T20:01:36.000Z isFt: false name: KL-MDK3-144_11.12.23/4 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 1680 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.000041999999999999984 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: cosy groupDelay: 68 temperature: 297.9992 spectrumSize: 4096,1024 baseFrequency: 599.75,599.75 digitalFilter: 68 fieldStrength: 14.086085434787059 numberOfScans: 4 pulseSequence: cosygpqf spectralWidth: 19.8494472135723,19.8494473723679 numberOfPoints: 3 relaxationTime: 1.5 acquisitionTime: 0.00008399999999999997 frequencyOffset: 2818.1349999840677,2818.1349999840677 originFrequency: 599.752818135,599.752818135 pulseStrength90: 40128.410914927765 experimentNumber: 4 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2023-12-11T20:42:03.000Z isFt: false name: KL-MDK3-144_11.12.23/5 phc0: 169.35,0 phc1: 0,0 type: NMR FID DECIM: 1680 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.000041999999999999984 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 297.9985 spectrumSize: 8192,1024 baseFrequency: 599.75,150.80725745 digitalFilter: 68 fieldStrength: 14.086085434787059 numberOfScans: 4 pulseSequence: hsqcetgpsisp2.3 spectralWidth: 19.8494472135723,200.000003938487 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00008399999999999997 frequencyOffset: 2818.1349999840677,12064.579999986336 originFrequency: 599.752818135,150.81932203 pulseStrength90: 40128.410914927765 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2023-12-11T22:05:29.000Z isFt: false name: KL-MDK3-144_11.12.23/6 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 1680 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.000041999999999999984 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: hmbc groupDelay: 68 temperature: 298.0012 spectrumSize: 8192,1024 baseFrequency: 599.75,150.80725745 digitalFilter: 68 fieldStrength: 14.086085434787059 numberOfScans: 5 pulseSequence: hmbcetgpl3nd spectralWidth: 19.8494472135723,200.000000631206 numberOfPoints: 3 relaxationTime: 1.5 acquisitionTime: 0.00008399999999999997 frequencyOffset: 2818.1349999840677,15077.074000004131 originFrequency: 599.752818135,150.822334524 pulseStrength90: 40128.410914927765 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3

Chemical Info

molecular Image
InChI InChI=1S/C41H65NO5Si2/c1-28-19-17-23-32(46-48(10,11)39(4,5)6)25-26-35(43)45-41-33(24-18-20-28)37(47-49(12,13)40(7,8)9)30(3)29(2)36(41)34(42-38(41)44)27-31-21-15-14-16-22-31/h14-16,18,21-22,24-26,28-29,32-34,36-37H,3,17,19-20,23,27H2,1-2,4-13H3,(H,42,44)/b24-18+,26-25+/t28-,29-,32-,33+,34+,36+,37-,41-/m1/s1
SMILES C=C1[C@@H](C)[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O[Si](C)(C)C(C)(C)C
InChI Key GNABLGMVEATFIO-WRHYBGTASA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p61.s418.d2113
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D2113
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T15:56:49.475443
MetadataModified 2024-09-23T09:30:29.749678
MetadataPublished 2024-02-21 11:17:00
Related Molecule
  • nfdi4chem-mol9008 (Unknown Molecule)
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

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

    Temperature : 297.9985 K

    magnetic field strength : 14.086085434787059 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hsqcetgpsisp2.3

    Spectral Width : [19.8494472135723, 200.000003938487]

    number of data points : 3 points

    relaxation time measurement : 1 seconds

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