Dataset

kasichelinB[14]

This dataset contains NMR spectra obtained for the sample -kasichelinB date: 2021-09-07T23:23:53.000Z isFt: true name: kasichelinB/10 phc0: -13.2634 phc1: 39.39518 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: 298.0002 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: 2021-09-08T01:33:50.000Z isFt: true name: kasichelinB/11 phc0: -16.96006 phc1: 13.01039 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: 297.999 spectrumSize: 131072 baseFrequency: 176.088060558 fieldStrength: 16.44392411003719 numberOfScans: 1536 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: 2021-09-08T01:35:46.000Z isFt: true name: kasichelinB/12 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2960 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: 67.9856414794922 temperature: 297.9996 spectrumSize: 1024,1024 baseFrequency: 700.29,700.29 fieldStrength: 16.447427710090917 numberOfScans: 16 pulseSequence: cosygpppqf spectralWidth: 9.64847016686638,9.64847016686639 numberOfPoints: 1 relaxationTime: 1.961088 acquisitionTime: 0 frequencyOffset: 3066.144309059382,3066.144309059382 originFrequency: 700.293066144309,700.293066144309 pulseStrength90: 31250 experimentNumber: 12 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-09-08T02:51:04.000Z isFt: true name: kasichelinB/13 phc0: 87.57032,180 phc1: 24.90745,-180 type: NMR Spectrum DECIM: 2960 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: 67.9856414794922 temperature: 298.0009 spectrumSize: 1024,1024 baseFrequency: 700.29,700.29 fieldStrength: 16.447427710090917 numberOfScans: 16 pulseSequence: mlevphpp spectralWidth: 9.64847016686638,9.64847016686639 numberOfPoints: 1 relaxationTime: 1.994675 acquisitionTime: 0 frequencyOffset: 3066.144309059382,3066.144309059382 originFrequency: 700.293066144309,700.293066144309 pulseStrength90: 31250 experimentNumber: 13 acquisitionScheme: States-TPPI linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-09-08T05:28:36.000Z isFt: false name: kasichelinB/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: 297.9998 spectrumSize: 1024,1024 baseFrequency: 700.29,176.088060558 digitalFilter: 67.9841766357422 fieldStrength: 16.447427710090917 numberOfScans: 8 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: 2021-09-08T06:42:44.000Z isFt: true name: kasichelinB/15 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2960 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: 67.9856414794922 temperature: 298.0002 spectrumSize: 2048,1024 baseFrequency: 700.29,176.088060558 fieldStrength: 16.447427710090917 numberOfScans: 16 pulseSequence: hmbcgplpndqf spectralWidth: 9.64847016686638,220.093368160491 numberOfPoints: 1 relaxationTime: 1.461088 acquisitionTime: 0 frequencyOffset: 3066.144309059382,17608.805999998367 originFrequency: 700.293066144309,176.105669364 pulseStrength90: 31250 experimentNumber: 15 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3

Chemical Information

InChI	InChI=1S/C19H24N4O6/c1-11-16(22-18(29-11)12-5-2-3-7-14(12)24)17(26)20-9-8-15(25)21-13-6-4-10-23(28)19(13)27/h2-3,5,7,11,13,16,24,28H,4,6,8-10H2,1H3,(H,20,26)(H,21,25)/t11-,13-,16+/m1/s1
SMILES	O=C(CCNC([C@H]1N=C(C2=CC=CC=C2O)O[C@@H]1C)=O)N[C@@H]3CCCN(O)C3=O
InChI Key	ZHMYCIHBLLWKLE-KFNAQCHYSA-N

Data and Resources

kasichelinB[14]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p113.s1165.d5093
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D5093
Version
Author
Maintainer
Language	english
MetadataPublished	2025-05-15T13:02:47.000000Z
Related Molecule

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 : 297.9998 K magnetic field strength : 16.447427710090917 Tesla number of scans : 8 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
No additional information available for this Dataset.