Dataset

compound 5.cosy

This dataset contains NMR spectra obtained for the sample -compound 5 date: 2022-02-10T22:13:28.000Z isFt: false name: compound 5/0 phc0: -11.10281 phc1: -222.5488 type: NMR FID DECIM: 640 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000015999999999999962 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9837951660156 temperature: 297.9995 spectrumSize: 65536 baseFrequency: 125.805565 digitalFilter: 67.9837951660156 fieldStrength: 11.74831023139669 numberOfScans: 3072 pulseSequence: zgpg30 spectralWidth: 248.371373848336 numberOfPoints: 167 relaxationTime: 2.38 acquisitionTime: 0.002655999999999994 frequencyOffset: 14087.707168997098 originFrequency: 125.819652707169 pulseStrength90: 29411.764705882353 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-02-10T22:13:28.000Z isFt: true name: compound 5/0 phc0: -11.10281 phc1: -222.5488 type: NMR Spectrum DECIM: 640 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 1.4962130954719035 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9837951660156 temperature: 297.9995 spectrumSize: 65536 baseFrequency: 125.805565 fieldStrength: 11.74831023139669 numberOfScans: 3072 pulseSequence: zgpg30 spectralWidth: 248.371373848336 numberOfPoints: 167 relaxationTime: 2.38 acquisitionTime: 0.002655999999999994 frequencyOffset: 14087.707168997098 originFrequency: 125.819652707169 pulseStrength90: 29411.764705882353 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-02-10T18:19:08.000Z isFt: false name: compound 5/0 phc0: 54.40667 phc1: -36.31913 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00005000000000000009 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 297.9992 spectrumSize: 32768 baseFrequency: 500.32 digitalFilter: 67.9862518310547 fieldStrength: 11.750813280087803 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 19.987084766512 numberOfPoints: 20 relaxationTime: 2 acquisitionTime: 0.0009500000000000017 frequencyOffset: 3089.4760000137467 originFrequency: 500.323089476 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-02-10T18:19:08.000Z isFt: true name: compound 5/0 phc0: 54.40667 phc1: -36.31913 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 1.0519518298164212 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 297.9992 spectrumSize: 32768 baseFrequency: 500.32 fieldStrength: 11.750813280087803 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 19.987084766512 numberOfPoints: 20 relaxationTime: 2 acquisitionTime: 0.0009500000000000017 frequencyOffset: 3089.4760000137467 originFrequency: 500.323089476 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-02-12T12:58:48.000Z isFt: false name: compound 5/0 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 5056 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00012640000000000004 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: cosy groupDelay: 67.9843139648438 temperature: 297.9991 spectrumSize: 2048,2048 baseFrequency: 500.32,500.32 digitalFilter: 67.9843139648438 fieldStrength: 11.750813280087803 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 7.90630507503638,7.90630507503638 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0007584000000000002 frequencyOffset: 1726.140000016585,1726.140000016585 originFrequency: 500.32172614,500.32172614 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-02-12T12:58:48.000Z isFt: true name: compound 5/0 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 5056 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.3177175125060634 isComplex: false probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: cosy groupDelay: 67.9843139648438 temperature: 297.9991 spectrumSize: 2048,2048 baseFrequency: 500.32,500.32 fieldStrength: 11.750813280087803 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 7.90630507503638,7.90630507503638 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0007584000000000002 frequencyOffset: 1726.140000016585,1726.140000016585 originFrequency: 500.32172614,500.32172614 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-02-10T23:48:16.000Z isFt: false name: compound 5/0 phc0: 29.0249 phc1: -251.9686 type: NMR FID DECIM: 640 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000015999999999999996 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9837951660156 temperature: 297.9994 spectrumSize: 65536 baseFrequency: 125.805565 digitalFilter: 67.9837951660156 fieldStrength: 11.74831023139669 numberOfScans: 1344 pulseSequence: deptsp135 spectralWidth: 248.371373842747 numberOfPoints: 70 relaxationTime: 2 acquisitionTime: 0.0011039999999999997 frequencyOffset: 14087.709999998311 originFrequency: 125.81965271 pulseStrength90: 29411.764705882353 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-02-10T23:48:16.000Z isFt: true name: compound 5/0 phc0: 29.0249 phc1: -251.9686 type: NMR Spectrum DECIM: 640 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 3.599585128155754 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9837951660156 temperature: 297.9994 spectrumSize: 65536 baseFrequency: 125.805565 fieldStrength: 11.74831023139669 numberOfScans: 1344 pulseSequence: deptsp135 spectralWidth: 248.371373842747 numberOfPoints: 70 relaxationTime: 2 acquisitionTime: 0.0011039999999999997 frequencyOffset: 14087.709999998311 originFrequency: 125.81965271 pulseStrength90: 29411.764705882353 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-02-12T17:17:16.000Z isFt: false name: compound 5/0 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 5056 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00012640000000000004 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.9843139648438 temperature: 298.0005 spectrumSize: 2048,4096 baseFrequency: 500.32,125.805565 digitalFilter: 67.9843139648438 fieldStrength: 11.750813280087803 numberOfScans: 8 pulseSequence: hmbcetgpl2nd spectralWidth: 7.90630507503638,183.984034670173 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.0013904000000000004 frequencyOffset: 1726.140000016585,10504.799999992541 originFrequency: 500.32172614,125.8160698 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2022-02-12T17:17:16.000Z isFt: true name: compound 5/0 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 5056 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.7187550068214891 isComplex: false probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.9843139648438 temperature: 298.0005 spectrumSize: 2048,4096 baseFrequency: 500.32,125.805565 fieldStrength: 11.750813280087803 numberOfScans: 8 pulseSequence: hmbcetgpl2nd spectralWidth: 7.90630507503638,183.984034670173 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.0013904000000000004 frequencyOffset: 1726.140000016585,10504.799999992541 originFrequency: 500.32172614,125.8160698 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2022-02-12T13:20:47.000Z isFt: false name: compound 5/0 phc0: 124.5543,0 phc1: 1.9875,0 type: NMR FID DECIM: 5056 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00012640000000000004 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 67.9843139648438 temperature: 298.0016 spectrumSize: 2048,4096 baseFrequency: 500.32,125.805565 digitalFilter: 67.9843139648438 fieldStrength: 11.750813280087803 numberOfScans: 6 pulseSequence: hsqcetgpsisp2.2 spectralWidth: 7.90630507503638,165.587204212286 numberOfPoints: 13 relaxationTime: 2 acquisitionTime: 0.0015168000000000004 frequencyOffset: 1726.140000016585,9309.599999994589 originFrequency: 500.32172614,125.8148746 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2022-02-12T13:20:47.000Z isFt: true name: compound 5/0 phc0: 124.5543,0 phc1: 1.9875,0 type: NMR Spectrum DECIM: 5056 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.6588587562530317 isComplex: false probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 67.9843139648438 temperature: 298.0016 spectrumSize: 2048,4096 baseFrequency: 500.32,125.805565 fieldStrength: 11.750813280087803 numberOfScans: 6 pulseSequence: hsqcetgpsisp2.2 spectralWidth: 7.90630507503638,165.587204212286 numberOfPoints: 13 relaxationTime: 2 acquisitionTime: 0.0015168000000000004 frequencyOffset: 1726.140000016585,9309.599999994589 originFrequency: 500.32172614,125.8148746 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C43H67NO6Si2/c1-29-20-18-24-34(49-51(11,12)41(5,6)7)26-27-37(46)48-43-35(25-19-21-29)39(50-52(13,14)42(8,9)10)31(3)30(2)38(43)36(44(32(4)45)40(43)47)28-33-22-16-15-17-23-33/h15-17,19,22-23,25-27,29-30,34-36,38-39H,3,18,20-21,24,28H2,1-2,4-14H3/b25-19+,27-26+/t29-,30-,34-,35+,36+,38+,39-,43-/m1/s1
SMILES C=C1[C@@H](C)[C@H]2[C@H](CC3=CC=CC=C3)N(C(C)=O)C(=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 MZMIWEHNXMDQSC-DBCZBJAZSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p61.s417.d2106
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D2106
Version
Author
Maintainer
Language english
MetadataPublished 2024-02-21 11:17:00
Related Molecule
  • nfdi4chem-mol8366 (Unknown Molecule)
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

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

    Temperature : 297.9991 K

    magnetic field strength : 11.750813280087803 Tesla

    number of scans : 1 scans

    nuclear magnetic resonance pulse sequence : cosygpppqf

    Spectral Width : [7.90630507503638, 7.90630507503638]

    number of data points : 7 points

    relaxation time measurement : 2 seconds

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