Dataset

kasichelinA[13]

This dataset contains NMR spectra obtained for the sample -kasichelinA date: 2021-09-14T14:18:29.000Z isFt: true name: kasichelinA/10 phc0: -14.57937 phc1: 42.27682 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: 298.0001 spectrumSize: 65536 baseFrequency: 700.29 fieldStrength: 16.447427710090917 numberOfScans: 64 pulseSequence: zg30 spectralWidth: 20.1311703835228 numberOfPoints: 1 relaxationTime: 1 acquisitionTime: 0 frequencyOffset: 4324.289999999564 originFrequency: 700.29432429 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-09-14T17:49:34.000Z isFt: true name: kasichelinA/11 phc0: 8.454386 phc1: -10.34973 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: 297.9994 spectrumSize: 131072 baseFrequency: 176.088060558 fieldStrength: 16.44392411003719 numberOfScans: 2560 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: 2021-09-14T17:51:05.000Z isFt: true name: kasichelinA/12 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2856 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: 67.9860382080078 temperature: 298.001 spectrumSize: 1024,1024 baseFrequency: 700.29,700.29 fieldStrength: 16.447427710090917 numberOfScans: 4 pulseSequence: cosygpppqf spectralWidth: 9.9998088029497,9.9998088029497 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 3501.450000044315,3501.450000044315 originFrequency: 700.29350145,700.29350145 pulseStrength90: 31250 experimentNumber: 12 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-09-14T18:30:17.000Z isFt: true name: kasichelinA/13 phc0: 89.11053,180 phc1: 21.98688,-180 type: NMR Spectrum DECIM: 2856 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: 67.9860382080078 temperature: 297.9999 spectrumSize: 1024,1024 baseFrequency: 700.29,700.29 fieldStrength: 16.447427710090917 numberOfScans: 8 pulseSequence: mlevphpp spectralWidth: 9.9998088029497,9.9998088029497 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 3501.450000044315,3501.450000044315 originFrequency: 700.29350145,700.29350145 pulseStrength90: 31250 experimentNumber: 13 acquisitionScheme: States-TPPI linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-09-14T19:51:02.000Z isFt: false name: kasichelinA/14 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 2856 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: 67.9860382080078 temperature: 297.9987 spectrumSize: 1024,1024 baseFrequency: 700.29,176.088060558 digitalFilter: 67.9860382080078 fieldStrength: 16.447427710090917 numberOfScans: 16 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 9.9998088029497,165.074152561057 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 3501.450000044315,13206.604999993488 originFrequency: 700.29350145,176.101267163 pulseStrength90: 31250 experimentNumber: 14 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2021-09-14T22:21:33.000Z isFt: true name: kasichelinA/15 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2856 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: 67.9860382080078 temperature: 297.9999 spectrumSize: 2048,1024 baseFrequency: 700.29,176.088060558 fieldStrength: 16.447427710090917 numberOfScans: 32 pulseSequence: hmbcgplpndqf spectralWidth: 9.9998088029497,220.093368160491 numberOfPoints: 1 relaxationTime: 1.5 acquisitionTime: 0 frequencyOffset: 3501.450000044315,17608.805999998367 originFrequency: 700.29350145,176.105669364 pulseStrength90: 31250 experimentNumber: 15 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3

Chemical Information

molecular Image
InChI InChI=1S/C20H26N4O6/c1-11(17(26)22-14-7-5-9-24(29)20(14)28)10-21-18(27)16-12(2)30-19(23-16)13-6-3-4-8-15(13)25/h3-4,6,8,11-12,14,16,25,29H,5,7,9-10H2,1-2H3,(H,21,27)(H,22,26)/t11-,12-,14-,16+/m1/s1
SMILES O=C([C@H](C)CNC([C@H]1N=C(C2=CC=CC=C2O)O[C@@H]1C)=O)N[C@@H]3CCCN(O)C3=O
InChI Key JSHPVLDCNNBYHL-NCZKRNLISA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p113.s1167.d5104
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source //nmrxiv.org/D5104
Version
Author
Maintainer
Language english
MetadataPublished 2025-05-15 13:02:47
Related Molecule
  • nfdi4chem-mol1660 (Unknown Molecule)
    • Field Value
    Measurement Technique total correlation spectroscopy
    Measurement Variables
    NMR solvent : MeOD

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

    NMR spectrum by dimensionality : 2

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

    Temperature : 297.9999 K

    magnetic field strength : 16.447427710090917 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : mlevphpp

    Spectral Width : [9.9998088029497, 9.9998088029497]

    number of data points : 1 points

    relaxation time measurement : 2 seconds

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