Dataset

wil140130_oa[1]

This dataset contains NMR spectra obtained for the sample -wil140130_oa date: 2019-10-24T06:18:19.000Z isFt: false name: wil140130_oa/1 phc0: 53.02186 phc1: -36.57352 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: DMSO dimension: 1 increment: 0.00005000000000000009 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.0011 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: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-10-24T06:18:19.000Z isFt: true name: wil140130_oa/1 phc0: 53.02186 phc1: -36.57352 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: DMSO dimension: 1 increment: 1.0519518298164212 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.0011 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: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-10-24T06:49:22.000Z isFt: false name: wil140130_oa/2 phc0: 386.3795 phc1: -238.5804 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: DMSO dimension: 1 increment: 0.000015999999999999962 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9837951660156 temperature: 297.9991 spectrumSize: 65536 baseFrequency: 125.805565 digitalFilter: 67.9837951660156 fieldStrength: 11.74831023139669 numberOfScans: 384 pulseSequence: zgpg30 spectralWidth: 248.371373848336 numberOfPoints: 59 relaxationTime: 2.38 acquisitionTime: 0.0009279999999999978 frequencyOffset: 14087.707168997098 originFrequency: 125.819652707169 pulseStrength90: 29411.764705882353 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-10-24T06:49:22.000Z isFt: true name: wil140130_oa/2 phc0: 386.3795 phc1: -238.5804 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: DMSO dimension: 1 increment: 4.282265066350621 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9837951660156 temperature: 297.9991 spectrumSize: 65536 baseFrequency: 125.805565 fieldStrength: 11.74831023139669 numberOfScans: 384 pulseSequence: zgpg30 spectralWidth: 248.371373848336 numberOfPoints: 59 relaxationTime: 2.38 acquisitionTime: 0.0009279999999999978 frequencyOffset: 14087.707168997098 originFrequency: 125.819652707169 pulseStrength90: 29411.764705882353 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-10-24T06:57:53.000Z isFt: false name: wil140130_oa/3 phc0: 19.59738 phc1: -244.7141 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: DMSO dimension: 1 increment: 0.000015999999999999996 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9837951660156 temperature: 297.9987 spectrumSize: 65536 baseFrequency: 125.805565 digitalFilter: 67.9837951660156 fieldStrength: 11.74831023139669 numberOfScans: 96 pulseSequence: deptsp135 spectralWidth: 248.371373842747 numberOfPoints: 29 relaxationTime: 2 acquisitionTime: 0.0004479999999999999 frequencyOffset: 14087.709999998311 originFrequency: 125.81965271 pulseStrength90: 29411.764705882353 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-10-24T06:57:53.000Z isFt: true name: wil140130_oa/3 phc0: 19.59738 phc1: -244.7141 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: DMSO dimension: 1 increment: 8.870406208669536 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9837951660156 temperature: 297.9987 spectrumSize: 65536 baseFrequency: 125.805565 fieldStrength: 11.74831023139669 numberOfScans: 96 pulseSequence: deptsp135 spectralWidth: 248.371373842747 numberOfPoints: 29 relaxationTime: 2 acquisitionTime: 0.0004479999999999999 frequencyOffset: 14087.709999998311 originFrequency: 125.81965271 pulseStrength90: 29411.764705882353 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-10-24T07:29:54.000Z isFt: false name: wil140130_oa/4 phc0: 53.1586 phc1: -36.7835 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: DMSO dimension: 1 increment: 0.0000500000000000001 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 297.9989 spectrumSize: 32768 baseFrequency: 500.32 digitalFilter: 67.9862518310547 fieldStrength: 11.750813280087803 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 19.987084766512 numberOfPoints: 13 relaxationTime: 2 acquisitionTime: 0.0006000000000000011 frequencyOffset: 3089.4760000137467 originFrequency: 500.323089476 pulseStrength90: 25000 experimentNumber: 4 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-10-24T07:29:54.000Z isFt: true name: wil140130_oa/4 phc0: 53.1586 phc1: -36.7835 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: DMSO dimension: 1 increment: 1.6655903972093336 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 297.9989 spectrumSize: 32768 baseFrequency: 500.32 fieldStrength: 11.750813280087803 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 19.987084766512 numberOfPoints: 13 relaxationTime: 2 acquisitionTime: 0.0006000000000000011 frequencyOffset: 3089.4760000137467 originFrequency: 500.323089476 pulseStrength90: 25000 experimentNumber: 4 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-10-24T07:31:33.000Z isFt: false name: wil140130_oa/5 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 3096 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: DMSO dimension: 2 increment: 0.00007739999999999974 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: cosy groupDelay: 67.9865875244141 temperature: 297.9995 spectrumSize: 2048,2048 baseFrequency: 500.32,500.32 digitalFilter: 67.9865875244141 fieldStrength: 11.750813280087803 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 12.9115589530855,12.9115589530855 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.0007739999999999973 frequencyOffset: 2876.8800000307237,2876.8800000307237 originFrequency: 500.32287688,500.32287688 pulseStrength90: 25000 experimentNumber: 5 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2019-10-24T07:31:33.000Z isFt: true name: wil140130_oa/5 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3096 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: DMSO dimension: 2 increment: 1.29115589530855 isComplex: false probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: cosy groupDelay: 67.9865875244141 temperature: 297.9995 spectrumSize: 2048,2048 baseFrequency: 500.32,500.32 fieldStrength: 11.750813280087803 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 12.9115589530855,12.9115589530855 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.0007739999999999973 frequencyOffset: 2876.8800000307237,2876.8800000307237 originFrequency: 500.32287688,500.32287688 pulseStrength90: 25000 experimentNumber: 5 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2019-10-24T09:54:04.000Z isFt: false name: wil140130_oa/6 phc0: 121.45,0 phc1: 0,0 type: NMR FID DECIM: 3096 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 0.00007739999999999974 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 67.9865875244141 temperature: 297.9998 spectrumSize: 2048,1024 baseFrequency: 500.32,125.805565 digitalFilter: 67.9865875244141 fieldStrength: 11.750813280087803 numberOfScans: 2 pulseSequence: hsqcetgpsisp2.2 spectralWidth: 12.9115589530855,120.062269217559 numberOfPoints: 14 relaxationTime: 2 acquisitionTime: 0.0010061999999999966 frequencyOffset: 2876.8800000307237,10316.0399999922 originFrequency: 500.32287688,125.81588104 pulseStrength90: 25000 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2019-10-24T09:54:04.000Z isFt: true name: wil140130_oa/6 phc0: 121.45,0 phc1: 0,0 type: NMR Spectrum DECIM: 3096 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 0.9931968425450385 isComplex: false probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 67.9865875244141 temperature: 297.9998 spectrumSize: 2048,1024 baseFrequency: 500.32,125.805565 fieldStrength: 11.750813280087803 numberOfScans: 2 pulseSequence: hsqcetgpsisp2.2 spectralWidth: 12.9115589530855,120.062269217559 numberOfPoints: 14 relaxationTime: 2 acquisitionTime: 0.0010061999999999966 frequencyOffset: 2876.8800000307237,10316.0399999922 originFrequency: 500.32287688,125.81588104 pulseStrength90: 25000 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2019-10-24T10:14:22.000Z isFt: false name: wil140130_oa/7 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 3096 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 0.00007739999999999974 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.9865875244141 temperature: 297.9995 spectrumSize: 2048,2048 baseFrequency: 500.32,125.805565 digitalFilter: 67.9865875244141 fieldStrength: 11.750813280087803 numberOfScans: 4 pulseSequence: hmbcetgpl2nd spectralWidth: 12.9115589530855,180.637696437098 numberOfPoints: 14 relaxationTime: 2 acquisitionTime: 0.0010061999999999966 frequencyOffset: 2876.8800000307237,11322.48000000402 originFrequency: 500.32287688,125.81688748 pulseStrength90: 25000 experimentNumber: 7 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2019-10-24T10:14:22.000Z isFt: true name: wil140130_oa/7 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3096 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 0.9931968425450385 isComplex: false probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.9865875244141 temperature: 297.9995 spectrumSize: 2048,2048 baseFrequency: 500.32,125.805565 fieldStrength: 11.750813280087803 numberOfScans: 4 pulseSequence: hmbcetgpl2nd spectralWidth: 12.9115589530855,180.637696437098 numberOfPoints: 14 relaxationTime: 2 acquisitionTime: 0.0010061999999999966 frequencyOffset: 2876.8800000307237,11322.48000000402 originFrequency: 500.32287688,125.81688748 pulseStrength90: 25000 experimentNumber: 7 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2019-10-24T07:53:13.000Z isFt: false name: wil140130_oa/8 phc0: 49.05391,90 phc1: -35,-180 type: NMR FID DECIM: 3096 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: DMSO dimension: 2 increment: 0.00007739999999999974 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: noesy groupDelay: 67.9865875244141 temperature: 298.0004 spectrumSize: 2048,2048 baseFrequency: 500.32,500.32 digitalFilter: 67.9865875244141 fieldStrength: 11.750813280087803 numberOfScans: 4 pulseSequence: noesygpph spectralWidth: 12.9115589530855,12.9115589530855 numberOfPoints: 13 relaxationTime: 2 acquisitionTime: 0.0009287999999999969 frequencyOffset: 2876.8800000307237,2876.8800000307237 originFrequency: 500.32287688,500.32287688 pulseStrength90: 25000 experimentNumber: 8 acquisitionScheme: TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2019-10-24T07:53:13.000Z isFt: true name: wil140130_oa/8 phc0: 49.05391,90 phc1: -35,-180 type: NMR Spectrum DECIM: 3096 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: DMSO dimension: 2 increment: 1.0759632460904582 isComplex: false probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: noesy groupDelay: 67.9865875244141 temperature: 298.0004 spectrumSize: 2048,2048 baseFrequency: 500.32,500.32 fieldStrength: 11.750813280087803 numberOfScans: 4 pulseSequence: noesygpph spectralWidth: 12.9115589530855,12.9115589530855 numberOfPoints: 13 relaxationTime: 2 acquisitionTime: 0.0009287999999999969 frequencyOffset: 2876.8800000307237,2876.8800000307237 originFrequency: 500.32287688,500.32287688 pulseStrength90: 25000 experimentNumber: 8 acquisitionScheme: TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4

Chemical Information

InChI	InChI=1S/C36H40N8O11S3.K/c1-42(2)33-7-3-6-32-31(33)5-4-8-34(32)57(48,49)37-22-29-23-43(41-39-29)17-18-53-19-20-54-24-35(45)38-28-13-9-26(10-14-28)21-36(40-55-58(50,51)52)56-25-27-11-15-30(16-12-27)44(46)47;/h3-16,23,37H,17-22,24-25H2,1-2H3,(H,38,45)(H,50,51,52);/q;+1/p-1/b40-36-;
SMILES	CN(C)C1=C2C=CC=C(S(=O)(=O)NCC3=CN(CCOCCOCC(=O)NC4=CC=C(C/C(=N/OS(=O)(=O)[O-])SCC5=CC=C([N+](=O)[O-])C=C5)C=C4)N=N3)C2=CC=C1.[K+]
InChI Key	CZOMKLUTFZNNBH-VCGLEPTQSA-M

Data and Resources

wil140130_oa[1]HTML

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Related Molecule ⌄

nfdi4chem-mol6044 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p60.s393.d2013
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D2013
Version
Author
Maintainer
Language	english
MetadataPublished	2024-02-18T19:41:59.000000Z
Related Molecule	nfdi4chem-mol6044 (Unknown Molecule)

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) Temperature : 298.0011 K magnetic field strength : 11.750813280087803 Tesla number of scans : 24 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 19.987084766512 number of data points : 20 points relaxation time measurement : 2 seconds

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