Dataset

10_NMR_DMSO-d6-1.hsqc

This dataset contains NMR spectra obtained for the sample -10_NMR_DMSO-d6-1 date: 2021-01-07T19:15:55.000Z isFt: false name: 10_NMR_DMSO-d6-1/20 phc0: 142.6816 phc1: 27.92665 type: NMR FID DECIM: 2496 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 0.0000624000000000001 isComplex: true probeName: Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 67.9842376708984 temperature: 294.9201 spectrumSize: 65536 baseFrequency: 400.33 digitalFilter: 67.9842376708984 fieldStrength: 9.40238863211055 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.0153583245945 numberOfPoints: 15 relaxationTime: 1 acquisitionTime: 0.0008736000000000014 frequencyOffset: 3602.9700000312914 originFrequency: 400.33360297 pulseStrength90: 26595.74468085106 experimentNumber: 20 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-01-07T19:15:55.000Z isFt: true name: 10_NMR_DMSO-d6-1/20 phc0: 142.6816 phc1: 27.92665 type: NMR Spectrum DECIM: 2496 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 1.4296684517567502 isComplex: true probeName: Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 67.9842376708984 temperature: 294.9201 spectrumSize: 65536 baseFrequency: 400.33 fieldStrength: 9.40238863211055 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.0153583245945 numberOfPoints: 15 relaxationTime: 1 acquisitionTime: 0.0008736000000000014 frequencyOffset: 3602.9700000312914 originFrequency: 400.33360297 pulseStrength90: 26595.74468085106 experimentNumber: 20 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-01-07T20:20:55.000Z isFt: false name: 10_NMR_DMSO-d6-1/21 phc0: 190.8601 phc1: -86.32647 type: NMR FID DECIM: 832 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: DMSO dimension: 1 increment: 0.000020799999999999974 isComplex: true probeName: Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: c13 groupDelay: 67.9839324951172 temperature: 294.9201 spectrumSize: 262144 baseFrequency: 100.663058566 digitalFilter: 67.9839324951172 fieldStrength: 9.400385753004025 numberOfScans: 1400 pulseSequence: udeft spectralWidth: 238.773764433498 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0000831999999999999 frequencyOffset: 11576.251999997567 originFrequency: 100.674634818 pulseStrength90: 25000 experimentNumber: 21 acquisitionScheme: undefined linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2021-01-07T20:20:55.000Z isFt: true name: 10_NMR_DMSO-d6-1/21 phc0: 190.8601 phc1: -86.32647 type: NMR Spectrum DECIM: 832 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: DMSO dimension: 1 increment: 59.6934411083745 isComplex: true probeName: Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: c13 groupDelay: 67.9839324951172 temperature: 294.9201 spectrumSize: 262144 baseFrequency: 100.663058566 fieldStrength: 9.400385753004025 numberOfScans: 1400 pulseSequence: udeft spectralWidth: 238.773764433498 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0000831999999999999 frequencyOffset: 11576.251999997567 originFrequency: 100.674634818 pulseStrength90: 25000 experimentNumber: 21 acquisitionScheme: undefined linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2021-01-07T20:22:26.000Z isFt: false name: 10_NMR_DMSO-d6-1/22 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 5440 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: 0.00013599999999999992 isComplex: true probeName: Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: cosy groupDelay: 67.9843139648438 temperature: 294.9201 spectrumSize: 2048,2048 baseFrequency: 400.33,400.33 digitalFilter: 67.9843139648438 fieldStrength: 9.40238863211055 numberOfScans: 1 pulseSequence: cosygpmfqf spectralWidth: 9.18355701910677,9.18355701910676 numberOfPoints: 7 relaxationTime: 1.349267 acquisitionTime: 0.0008159999999999995 frequencyOffset: 1873.6505090259925,1873.6505090259925 originFrequency: 400.331873650509,400.331873650509 pulseStrength90: 26595.74468085106 experimentNumber: 22 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,3 date: 2021-01-07T20:22:26.000Z isFt: true name: 10_NMR_DMSO-d6-1/22 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 5440 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: 1.530592836517795 isComplex: false probeName: Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: cosy groupDelay: 67.9843139648438 temperature: 294.9201 spectrumSize: 2048,2048 baseFrequency: 400.33,400.33 fieldStrength: 9.40238863211055 numberOfScans: 1 pulseSequence: cosygpmfqf spectralWidth: 9.18355701910677,9.18355701910676 numberOfPoints: 7 relaxationTime: 1.349267 acquisitionTime: 0.0008159999999999995 frequencyOffset: 1873.6505090259925,1873.6505090259925 originFrequency: 400.331873650509,400.331873650509 pulseStrength90: 26595.74468085106 experimentNumber: 22 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,3 date: 2021-01-07T20:31:13.000Z isFt: false name: 10_NMR_DMSO-d6-1/23 phc0: 208.443,0 phc1: 23.83002,0 type: NMR FID DECIM: 3840 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: 0.00009600000000000034 isComplex: true probeName: Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: hsqc groupDelay: 67.9842834472656 temperature: 295.125 spectrumSize: 1024,1024 baseFrequency: 400.33,100.663058566 digitalFilter: 67.9842834472656 fieldStrength: 9.40238863211055 numberOfScans: 2 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 13.0100193387127,170.091033599436 numberOfPoints: 5 relaxationTime: 1.5 acquisitionTime: 0.00038400000000000136 frequencyOffset: 2482.046000011451,8254.370801992649 originFrequency: 400.332482046,100.671312936802 pulseStrength90: 26595.74468085106 experimentNumber: 23 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2021-01-07T20:31:13.000Z isFt: true name: 10_NMR_DMSO-d6-1/23 phc0: 208.443,0 phc1: 23.83002,0 type: NMR Spectrum DECIM: 3840 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: 3.252504834678175 isComplex: false probeName: Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: hsqc groupDelay: 67.9842834472656 temperature: 295.125 spectrumSize: 1024,1024 baseFrequency: 400.33,100.663058566 fieldStrength: 9.40238863211055 numberOfScans: 2 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 13.0100193387127,170.091033599436 numberOfPoints: 5 relaxationTime: 1.5 acquisitionTime: 0.00038400000000000136 frequencyOffset: 2482.046000011451,8254.370801992649 originFrequency: 400.332482046,100.671312936802 pulseStrength90: 26595.74468085106 experimentNumber: 23 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2021-01-07T20:40:23.000Z isFt: false name: 10_NMR_DMSO-d6-1/24 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 5440 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: 0.00013599999999999992 isComplex: true probeName: Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: hmbc groupDelay: 67.9843139648438 temperature: 294.9201 spectrumSize: 1024,1024 baseFrequency: 400.33,100.663058566 digitalFilter: 67.9843139648438 fieldStrength: 9.40238863211055 numberOfScans: 2 pulseSequence: hmbcetgpl3nd spectralWidth: 9.18355701910677,219.759680981781 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0005439999999999997 frequencyOffset: 1873.6505090259925,10066.305999998804 originFrequency: 400.331873650509,100.673124872 pulseStrength90: 26595.74468085106 experimentNumber: 24 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2021-01-07T20:40:23.000Z isFt: true name: 10_NMR_DMSO-d6-1/24 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 5440 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: 2.2958892547766925 isComplex: false probeName: Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: hmbc groupDelay: 67.9843139648438 temperature: 294.9201 spectrumSize: 1024,1024 baseFrequency: 400.33,100.663058566 fieldStrength: 9.40238863211055 numberOfScans: 2 pulseSequence: hmbcetgpl3nd spectralWidth: 9.18355701910677,219.759680981781 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0005439999999999997 frequencyOffset: 1873.6505090259925,10066.305999998804 originFrequency: 400.331873650509,100.673124872 pulseStrength90: 26595.74468085106 experimentNumber: 24 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4

Chemical Information

InChI	InChI=1S/C21H20O7/c1-21(2,25)17-7-11-16(28-17)8-14(23)18-19(24)12(9-27-20(11)18)10-4-5-15(26-3)13(22)6-10/h4-6,8-9,17,22-23,25H,7H2,1-3H3
SMILES	COC1=CC=C(C2=COC3=C4CC(C(C)(C)O)OC4=CC(O)=C3C2=O)C=C1O
InChI Key	FCXNXKLRAZOJDA-UHFFFAOYSA-N

Data and Resources

10_NMR_DMSO-d6-1.hsqcHTML

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Related Molecule ⌄

nfdi4chem-mol6782 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p55.s279.d1639
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1639
Version
Author	Çiçek SS, Galarza Pérez M, Wenzel-Storjohann A, Bezerra RM, Segovia JFO, Girreser U, Kanzaki I, Tasdemir D.
Maintainer
Language	english
MetadataPublished	2024-01-16 10:27:41
Related Molecule	nfdi4chem-mol6782 (Unknown Molecule)

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : 1H , 13C NMR spectrum by dimensionality : 2 NMR probe : Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 295.125 K irradiation frequency : 400.33 MHz , 100.663058566 MHz magnetic field strength : 9.40238863211055 Tesla number of scans : 2 scans nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3 Spectral Width : 13.0100193387127 , 170.091033599436 number of data points : 5 points relaxation time measurement : 1.5 seconds

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