Dataset

Compound 1.hsqc

This dataset contains NMR spectra obtained for the sample -Compound 1 date: 2022-02-07T13:02:55.000Z isFt: false name: Compound 1/0 phc0: 20.9792 phc1: -228.6565 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: 298.0014 spectrumSize: 65536 baseFrequency: 125.805565 digitalFilter: 67.9837951660156 fieldStrength: 11.74831023139669 numberOfScans: 960 pulseSequence: zgpg30 spectralWidth: 248.371373848336 numberOfPoints: 128 relaxationTime: 2.38 acquisitionTime: 0.002031999999999995 frequencyOffset: 14087.707168997098 originFrequency: 125.819652707169 pulseStrength90: 29411.764705882353 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-02-07T13:02:55.000Z isFt: true name: Compound 1/0 phc0: 20.9792 phc1: -228.6565 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: 1.9556801090420157 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9837951660156 temperature: 298.0014 spectrumSize: 65536 baseFrequency: 125.805565 fieldStrength: 11.74831023139669 numberOfScans: 960 pulseSequence: zgpg30 spectralWidth: 248.371373848336 numberOfPoints: 128 relaxationTime: 2.38 acquisitionTime: 0.002031999999999995 frequencyOffset: 14087.707168997098 originFrequency: 125.819652707169 pulseStrength90: 29411.764705882353 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-02-07T11:48:35.000Z isFt: false name: Compound 1/0 phc0: 50.66952 phc1: -32.32874 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: 298.0005 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: 2022-02-07T11:48:35.000Z isFt: true name: Compound 1/0 phc0: 50.66952 phc1: -32.32874 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: 298.0005 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: 2022-02-07T21:59:24.000Z isFt: false name: Compound 1/0 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 4872 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 2.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00012179999999999992 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: cosy groupDelay: 67.9853515625 temperature: 298.0001 spectrumSize: 2048,2048 baseFrequency: 500.32,500.32 digitalFilter: 67.9853515625 fieldStrength: 11.750813280087803 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 8.20489993183453,8.20489993183453 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.0008525999999999995 frequencyOffset: 1801.1299999898256,1801.1299999898256 originFrequency: 500.32180113,500.32180113 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-02-07T21:59:24.000Z isFt: true name: Compound 1/0 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 4872 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 2.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.1721285616906472 isComplex: false probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: cosy groupDelay: 67.9853515625 temperature: 298.0001 spectrumSize: 2048,2048 baseFrequency: 500.32,500.32 fieldStrength: 11.750813280087803 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 8.20489993183453,8.20489993183453 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.0008525999999999995 frequencyOffset: 1801.1299999898256,1801.1299999898256 originFrequency: 500.32180113,500.32180113 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-02-07T13:37:57.000Z isFt: false name: Compound 1/0 phc0: 22.55769 phc1: -237.701 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: 298.0016 spectrumSize: 65536 baseFrequency: 125.805565 digitalFilter: 67.9837951660156 fieldStrength: 11.74831023139669 numberOfScans: 480 pulseSequence: deptsp135 spectralWidth: 248.371373842747 numberOfPoints: 37 relaxationTime: 2 acquisitionTime: 0.0005759999999999999 frequencyOffset: 14087.709999998311 originFrequency: 125.81965271 pulseStrength90: 29411.764705882353 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-02-07T13:37:57.000Z isFt: true name: Compound 1/0 phc0: 22.55769 phc1: -237.701 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: 6.899204828965194 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9837951660156 temperature: 298.0016 spectrumSize: 65536 baseFrequency: 125.805565 fieldStrength: 11.74831023139669 numberOfScans: 480 pulseSequence: deptsp135 spectralWidth: 248.371373842747 numberOfPoints: 37 relaxationTime: 2 acquisitionTime: 0.0005759999999999999 frequencyOffset: 14087.709999998311 originFrequency: 125.81965271 pulseStrength90: 29411.764705882353 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-02-07T23:40:46.000Z isFt: false name: Compound 1/0 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 4872 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: 0.00012179999999999992 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.9853515625 temperature: 297.9996 spectrumSize: 2048,4096 baseFrequency: 500.32,125.805565 digitalFilter: 67.9853515625 fieldStrength: 11.750813280087803 numberOfScans: 4 pulseSequence: hmbcetgpl2nd spectralWidth: 8.20489993183453,185.703604525893 numberOfPoints: 9 relaxationTime: 2 acquisitionTime: 0.0009743999999999994 frequencyOffset: 1801.1299999898256,10441.861895003512 originFrequency: 500.32180113,125.816006861895 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2022-02-07T23:40:46.000Z isFt: true name: Compound 1/0 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 4872 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: 1.0256124914793163 isComplex: false probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.9853515625 temperature: 297.9996 spectrumSize: 2048,4096 baseFrequency: 500.32,125.805565 fieldStrength: 11.750813280087803 numberOfScans: 4 pulseSequence: hmbcetgpl2nd spectralWidth: 8.20489993183453,185.703604525893 numberOfPoints: 9 relaxationTime: 2 acquisitionTime: 0.0009743999999999994 frequencyOffset: 1801.1299999898256,10441.861895003512 originFrequency: 500.32180113,125.816006861895 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2022-02-07T22:21:07.000Z isFt: false name: Compound 1/0 phc0: 113.8506,0 phc1: 3.6,0 type: NMR FID DECIM: 4872 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: 0.00012179999999999992 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 67.9853515625 temperature: 297.9996 spectrumSize: 2048,4096 baseFrequency: 500.32,125.805565 digitalFilter: 67.9853515625 fieldStrength: 11.750813280087803 numberOfScans: 2 pulseSequence: hsqcetgpsisp2.2 spectralWidth: 8.20489993183453,166.280203955006 numberOfPoints: 26 relaxationTime: 2 acquisitionTime: 0.0030449999999999982 frequencyOffset: 1801.1299999898256,9183.806245005144 originFrequency: 500.32180113,125.814748806245 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2022-02-07T22:21:07.000Z isFt: true name: Compound 1/0 phc0: 113.8506,0 phc1: 3.6,0 type: NMR Spectrum DECIM: 4872 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: 0.3281959972733812 isComplex: false probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 67.9853515625 temperature: 297.9996 spectrumSize: 2048,4096 baseFrequency: 500.32,125.805565 fieldStrength: 11.750813280087803 numberOfScans: 2 pulseSequence: hsqcetgpsisp2.2 spectralWidth: 8.20489993183453,166.280203955006 numberOfPoints: 26 relaxationTime: 2 acquisitionTime: 0.0030449999999999982 frequencyOffset: 1801.1299999898256,9183.806245005144 originFrequency: 500.32180113,125.814748806245 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C35H51NO5Si/c1-23-14-12-18-27(41-42(7,8)34(4,5)6)20-21-30(37)40-35-28(19-13-15-23)32(38)25(3)24(2)31(35)29(36-33(35)39)22-26-16-10-9-11-17-26/h9-11,13,16-17,19-21,23-24,27-29,31-32,38H,3,12,14-15,18,22H2,1-2,4-8H3,(H,36,39)/b19-13+,21-20+/t23-,24-,27-,28+,29+,31+,32-,35-/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
InChI Key VLVOYQUZRVBEPJ-ZZGPOJGHSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p61.s415.d2097
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D2097
Version
Author
Maintainer
Language english
MetadataPublished 2024-02-21 11:17:00
Related Molecule
  • nfdi4chem-mol7235 (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 : Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z)

    Temperature : 297.9996 K

    magnetic field strength : 11.750813280087803 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : hsqcetgpsisp2.2

    Spectral Width : [8.20489993183453, 166.280203955006]

    number of data points : 26 points

    relaxation time measurement : 2 seconds

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