Dataset

kasichelinD[15]

This dataset contains NMR spectra obtained for the sample -kasichelinD date: 2021-09-07T13:27:36.000Z isFt: true name: kasichelinD/10 phc0: -5.708842 phc1: 25.3512 type: NMR Spectrum DECIM: 1418.66666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: null isComplex: true probeName: Z135421_0007 (CPP TCI 700S3 H&F-C/N-D-05 Z) experiment: 1d groupDelay: 67.9896545410156 temperature: 297.9997 spectrumSize: 65536 baseFrequency: 700.29 fieldStrength: 16.447427710090917 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 20.1311703835228 numberOfPoints: 1 relaxationTime: 5 acquisitionTime: 0 frequencyOffset: 4324.289999999564 originFrequency: 700.29432429 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-09-07T14:40:29.000Z isFt: true name: kasichelinD/11 phc0: -22.83742 phc1: 23.44571 type: NMR Spectrum DECIM: 469.333333333333 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: null isComplex: true probeName: Z135421_0007 (CPP TCI 700S3 H&F-C/N-D-05 Z) experiment: 1d groupDelay: 67.9932556152344 temperature: 297.9992 spectrumSize: 131072 baseFrequency: 176.088060558 fieldStrength: 16.44392411003719 numberOfScans: 800 pulseSequence: udeft spectralWidth: 241.97765192609 numberOfPoints: 1 relaxationTime: 4 acquisitionTime: 0 frequencyOffset: 17608.805999998367 originFrequency: 176.105669364 pulseStrength90: 20833.333333333332 experimentNumber: 11 acquisitionScheme: undefined linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2021-09-07T14:42:07.000Z isFt: true name: kasichelinD/12 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2680 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: null isComplex: false probeName: Z135421_0007 (CPP TCI 700S3 H&F-C/N-D-05 Z) experiment: cosy groupDelay: 67.9857788085938 temperature: 297.9997 spectrumSize: 1024,1024 baseFrequency: 700.29,700.29 fieldStrength: 16.447427710090917 numberOfScans: 8 pulseSequence: cosygpppqf spectralWidth: 10.6565223822153,10.6565223822153 numberOfPoints: 1 relaxationTime: 1.975424 acquisitionTime: 0 frequencyOffset: 2862.8591539927584,2862.8591539927584 originFrequency: 700.292862859154,700.292862859154 pulseStrength90: 31250 experimentNumber: 12 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-09-07T15:20:27.000Z isFt: true name: kasichelinD/13 phc0: 83.51821,180 phc1: 29.69525,-180 type: NMR Spectrum DECIM: 2680 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: null isComplex: false probeName: Z135421_0007 (CPP TCI 700S3 H&F-C/N-D-05 Z) experiment: tocsy groupDelay: 67.9857788085938 temperature: 297.9987 spectrumSize: 1024,1024 baseFrequency: 700.29,700.29 fieldStrength: 16.447427710090917 numberOfScans: 8 pulseSequence: mlevphpp spectralWidth: 10.6565223822153,10.6565223822153 numberOfPoints: 1 relaxationTime: 2.009011 acquisitionTime: 0 frequencyOffset: 2862.8591539927584,2862.8591539927584 originFrequency: 700.292862859154,700.292862859154 pulseStrength90: 31250 experimentNumber: 13 acquisitionScheme: States-TPPI linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-09-07T16:40:20.000Z isFt: false name: kasichelinD/14 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 1792 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: null isComplex: true probeName: Z135421_0007 (CPP TCI 700S3 H&F-C/N-D-05 Z) experiment: hsqc groupDelay: 67.9841766357422 temperature: 298.0003 spectrumSize: 1024,1024 baseFrequency: 700.29,176.088060558 digitalFilter: 67.9841766357422 fieldStrength: 16.447427710090917 numberOfScans: 4 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 15.9372000608372,165.074152561057 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 3291.363000016645,13206.604999993488 originFrequency: 700.293291363,176.101267163 pulseStrength90: 31250 experimentNumber: 14 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2021-09-07T17:18:08.000Z isFt: true name: kasichelinD/15 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2680 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: null isComplex: false probeName: Z135421_0007 (CPP TCI 700S3 H&F-C/N-D-05 Z) experiment: hmbc groupDelay: 67.9857788085938 temperature: 297.9998 spectrumSize: 2048,1024 baseFrequency: 700.29,176.088060558 fieldStrength: 16.447427710090917 numberOfScans: 8 pulseSequence: hmbcgplpndqf spectralWidth: 10.6565223822153,220.093368160491 numberOfPoints: 1 relaxationTime: 1.475424 acquisitionTime: 0 frequencyOffset: 2862.8591539927584,17608.805999998367 originFrequency: 700.292862859154,176.105669364 pulseStrength90: 31250 experimentNumber: 15 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3

Chemical Information

molecular Image
InChI InChI=1S/C19H24N4O7/c1-10-15(22-18(30-10)11-4-2-6-13(24)16(11)26)17(27)20-8-7-14(25)21-12-5-3-9-23(29)19(12)28/h2,4,6,10,12,15,24,26,29H,3,5,7-9H2,1H3,(H,20,27)(H,21,25)/t10-,12-,15+/m1/s1
SMILES O=C(CCNC([C@H]1N=C(C2=CC=CC(O)=C2O)O[C@@H]1C)=O)N[C@@H]3CCCN(O)C3=O
InChI Key GCVYTGXLUDPOLF-HCKVZZMMSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p113.s1164.d5088
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source //nmrxiv.org/D5088
Version
Author
Maintainer
Language english
MetadataPublished 2025-05-15 13:02:47
Related Molecule
  • nfdi4chem-mol9469 (Unknown Molecule)
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : MeOD

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

    NMR spectrum by dimensionality : 2

    NMR probe : Z135421_0007 (CPP TCI 700S3 H&F-C/N-D-05 Z)

    Temperature : 297.9998 K

    magnetic field strength : 16.447427710090917 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hmbcgplpndqf

    Spectral Width : [10.6565223822153, 220.093368160491]

    number of data points : 1 points

    relaxation time measurement : 1.475424 seconds

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