Dataset

kasichelinC[14]

This dataset contains NMR spectra obtained for the sample -kasichelinC date: 2021-09-07T18:26:18.000Z isFt: true name: kasichelinC/10 phc0: -7.695903 phc1: 29.67813 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: 297.9984 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: 2021-09-07T19:38:03.000Z isFt: true name: kasichelinC/11 phc0: -19.69522 phc1: 16.73573 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: 297.9996 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: 2021-09-07T19:39:41.000Z isFt: true name: kasichelinC/12 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2760 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: 67.9857330322266 temperature: 298.0002 spectrumSize: 1024,1024 baseFrequency: 700.29,700.29 fieldStrength: 16.447427710090917 numberOfScans: 8 pulseSequence: cosygpppqf spectralWidth: 10.3476367965976,10.3476367965976 numberOfPoints: 1 relaxationTime: 1.971328 acquisitionTime: 0 frequencyOffset: 2922.3392200492526,2922.3392200492526 originFrequency: 700.29292233922,700.29292233922 pulseStrength90: 31250 experimentNumber: 12 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-09-07T20:18:01.000Z isFt: true name: kasichelinC/13 phc0: 84.69857,180 phc1: 27.88001,-180 type: NMR Spectrum DECIM: 2760 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: 67.9857330322266 temperature: 298.0012 spectrumSize: 1024,1024 baseFrequency: 700.29,700.29 fieldStrength: 16.447427710090917 numberOfScans: 8 pulseSequence: mlevphpp spectralWidth: 10.3476367965976,10.3476367965976 numberOfPoints: 1 relaxationTime: 2.004915 acquisitionTime: 0 frequencyOffset: 2922.3392200492526,2922.3392200492526 originFrequency: 700.29292233922,700.29292233922 pulseStrength90: 31250 experimentNumber: 13 acquisitionScheme: States-TPPI linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-09-07T21:37:54.000Z isFt: false name: kasichelinC/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: 298.0014 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: 2021-09-07T22:15:41.000Z isFt: true name: kasichelinC/15 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2760 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: 67.9857330322266 temperature: 297.9995 spectrumSize: 2048,1024 baseFrequency: 700.29,176.088060558 fieldStrength: 16.447427710090917 numberOfScans: 8 pulseSequence: hmbcgplpndqf spectralWidth: 10.3476367965976,220.093368160491 numberOfPoints: 1 relaxationTime: 1.471328 acquisitionTime: 0 frequencyOffset: 2922.3392200492526,17608.805999998367 originFrequency: 700.29292233922,176.105669364 pulseStrength90: 31250 experimentNumber: 15 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3

Chemical Information

molecular Image
InChI InChI=1S/C20H26N4O7/c1-10(17(27)22-13-6-4-8-24(30)20(13)29)9-21-18(28)15-11(2)31-19(23-15)12-5-3-7-14(25)16(12)26/h3,5,7,10-11,13,15,25-26,30H,4,6,8-9H2,1-2H3,(H,21,28)(H,22,27)/t10-,11-,13-,15+/m1/s1
SMILES O=C([C@H](C)CNC([C@H]1N=C(C2=CC=CC(O)=C2O)O[C@@H]1C)=O)N[C@@H]3CCCN(O)C3=O
InChI Key GAOMIEWINGYRQD-CVMIBZJCSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p113.s1166.d5099
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source //nmrxiv.org/D5099
Version
Author
Maintainer
Language english
MetadataPublished 2025-05-15 13:02:47
Related Molecule
  • (4S,5R)-2-(2,3-dihydroxyphenyl)-N-[(2R)-3-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-2-methyl-3-oxopropyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
    • Field Value
    Measurement Technique heteronuclear single quantum 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 : 298.0014 K

    magnetic field strength : 16.447427710090917 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : [15.9372000608372, 165.074152561057]

    number of data points : 1 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    136026305 PubChem
    SCHEMBL10385304 SureChEMBL
    The data in this table is sourced from UniChem at EBI.