Dataset

compound 5.hsqc

This dataset contains NMR spectra obtained for the sample -compound 5 date: 2020-11-30T17:14:05.000Z isFt: false name: compound 5/1 phc0: 190.6777 phc1: -20.98698 type: NMR FID DECIM: 3573.33333333333 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.5 pl 2 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00008933333333333365 isComplex: true probeName: Z116098_0450 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 67.9857177734375 temperature: 297.9997 spectrumSize: 65536 baseFrequency: 400.2 digitalFilter: 67.9857177734375 fieldStrength: 9.399335374742444 numberOfScans: 32 pulseSequence: zg spectralWidth: 13.9854788094118 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.0008040000000000028 frequencyOffset: 1880.9400000350252 originFrequency: 400.20188094 pulseStrength90: 25000 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2020-11-30T17:14:05.000Z isFt: true name: compound 5/1 phc0: 190.6777 phc1: -20.98698 type: NMR Spectrum DECIM: 3573.33333333333 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5 pl 2 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 1.5539420899346446 isComplex: true probeName: Z116098_0450 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 67.9857177734375 temperature: 297.9997 spectrumSize: 65536 baseFrequency: 400.2 fieldStrength: 9.399335374742444 numberOfScans: 32 pulseSequence: zg spectralWidth: 13.9854788094118 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.0008040000000000028 frequencyOffset: 1880.9400000350252 originFrequency: 400.20188094 pulseStrength90: 25000 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2020-11-17T17:12:11.000Z isFt: true name: compound 5/2 phc0: -79.10794,0 phc1: 9.293921,0 type: NMR Spectrum DECIM: 3573.33333333333 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 1.5539420899346446 isComplex: false probeName: Z116098_0450 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: hsqc groupDelay: 67.9857177734375 temperature: 300.003 spectrumSize: 1024,1024 baseFrequency: 400.2,100.63037 fieldStrength: 9.399335374742444 numberOfScans: 168 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 13.9854788094118,165.060010485091 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.0008040000000000028 frequencyOffset: 1880.9400000350252,7547.277750006742 originFrequency: 400.20188094,100.63791727775 pulseStrength90: 25000 experimentNumber: 2 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,492 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2020-11-30T17:20:12.000Z isFt: true name: compound 5/3 phc0: 180.857,0 phc1: -23.43893,0 type: NMR Spectrum DECIM: 3573.33333333333 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 1.5539400698220556 isComplex: false probeName: Z116098_0450 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: hmbc groupDelay: 67.9857177734375 temperature: 300.0112 spectrumSize: 1024,1024 baseFrequency: 400.2,100.63037 fieldStrength: 9.399335374742444 numberOfScans: 160 pulseSequence: hmbcgplpndqf spectralWidth: 13.9854606283985,240.003998485153 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.000803999999999999 frequencyOffset: 2401.20000000843,12075.644399999419 originFrequency: 400.2024012,100.6424456444 pulseStrength90: 25000 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,498 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2020-12-09T15:02:33.000Z isFt: false name: compound 5/4 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 2773.33333333333 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 0.00006933333333333356 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: cosy groupDelay: 67.9858856201172 temperature: 292.2 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 digitalFilter: 67.9858856201172 fieldStrength: 14.095010340939984 numberOfScans: 12 pulseSequence: cosygpqf spectralWidth: 12.0165706754002,12.0050273798427 numberOfPoints: 9 relaxationTime: 2 acquisitionTime: 0.0005546666666666685 frequencyOffset: 2821.280000034676,2821.280000034676 originFrequency: 600.13282128,600.13282128 pulseStrength90: 34246.57534246575 experimentNumber: 4 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2020-12-09T15:02:33.000Z isFt: true name: compound 5/4 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2773.33333333333 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 1.502071334425025 isComplex: false probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: cosy groupDelay: 67.9858856201172 temperature: 292.2 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 fieldStrength: 14.095010340939984 numberOfScans: 12 pulseSequence: cosygpqf spectralWidth: 12.0165706754002,12.0050273798427 numberOfPoints: 9 relaxationTime: 2 acquisitionTime: 0.0005546666666666685 frequencyOffset: 2821.280000034676,2821.280000034676 originFrequency: 600.13282128,600.13282128 pulseStrength90: 34246.57534246575 experimentNumber: 4 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2020-12-21T12:22:59.000Z isFt: false name: compound 5/5 phc0: 240.4426 phc1: -125.1269 type: NMR FID DECIM: 640 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.000015999999999999986 isComplex: true probeName: 5 mm BBI 1H-BB/2H Z-GRD Z8107/0058 experiment: 1d groupDelay: 67.9837951660156 temperature: 291.2353 spectrumSize: 32768 baseFrequency: 125.757788526 digitalFilter: 67.9837951660156 fieldStrength: 11.743848641495527 numberOfScans: 17684 pulseSequence: zgpg30 spectralWidth: 248.462497666776 numberOfPoints: 14 relaxationTime: 3 acquisitionTime: 0.00020799999999999982 frequencyOffset: 15719.723566007815 originFrequency: 125.773508249566 pulseStrength90: 15625 experimentNumber: 5 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2020-12-21T12:22:59.000Z isFt: true name: compound 5/5 phc0: 240.4426 phc1: -125.1269 type: NMR Spectrum DECIM: 640 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 19.11249982052123 isComplex: true probeName: 5 mm BBI 1H-BB/2H Z-GRD Z8107/0058 experiment: 1d groupDelay: 67.9837951660156 temperature: 291.2353 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 17684 pulseSequence: zgpg30 spectralWidth: 248.462497666776 numberOfPoints: 14 relaxationTime: 3 acquisitionTime: 0.00020799999999999982 frequencyOffset: 15719.723566007815 originFrequency: 125.773508249566 pulseStrength90: 15625 experimentNumber: 5 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-11-23T17:45:03.000Z isFt: false name: compound 5/6 phc0: 35.70121,179.4297 phc1: 2.614555,-180.8 type: NMR FID DECIM: 2780 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 0.00006950000000000004 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0193 experiment: roesy groupDelay: 76 temperature: 298 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 digitalFilter: 76 fieldStrength: 14.095010340939984 numberOfScans: 96 pulseSequence: roesyph spectralWidth: 11.987738388529,12.0050117867834 numberOfPoints: 8 relaxationTime: 1 acquisitionTime: 0.0004865000000000002 frequencyOffset: 3600.7800000561474,3600.7800000561474 originFrequency: 600.13360078,600.13360078 pulseStrength90: 29342.72300469484 experimentNumber: 6 acquisitionScheme: States-TPPI linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2023-11-23T17:45:03.000Z isFt: true name: compound 5/6 phc0: 35.70121,179.4297 phc1: 2.614555,-180.8 type: NMR Spectrum DECIM: 2780 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 1.7125340555041428 isComplex: false probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0193 experiment: roesy groupDelay: 76 temperature: 298 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 fieldStrength: 14.095010340939984 numberOfScans: 96 pulseSequence: roesyph spectralWidth: 11.987738388529,12.0050117867834 numberOfPoints: 8 relaxationTime: 1 acquisitionTime: 0.0004865000000000002 frequencyOffset: 3600.7800000561474,3600.7800000561474 originFrequency: 600.13360078,600.13360078 pulseStrength90: 29342.72300469484 experimentNumber: 6 acquisitionScheme: States-TPPI linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C30H50O3/c1-18(2)23(31)17-24(32)19(3)20-11-15-30(8)22-9-10-25-27(4,5)26(33)13-14-28(25,6)21(22)12-16-29(20,30)7/h18-20,24-26,32-33H,9-17H2,1-8H3/t19?,20?,24-,25?,26-,28+,29+,30-/m0/s1
SMILES CC(C)C(=O)C[C@H](O)C(C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
InChI Key DRUBPRLFNHWRMP-FVCGGGHDSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p58.s388.d1991
License URL
Source https://nmrxiv.org/D1991
Version
Author
Maintainer
Language english
MetadataPublished 2024-02-01 14:33:45
Related Molecule
  • nfdi4chem-mol6738 (Unknown 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 : Z116098_0450 (PA BBO 400S1 BBF-H-D-05 Z SP)

    Temperature : 300.003 K

    irradiation frequency : 400.2 MHz , 100.63037 MHz

    magnetic field strength : 9.399335374742444 Tesla

    number of scans : 168 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : 13.9854788094118 , 165.060010485091

    number of data points : 10 points

    relaxation time measurement : 1 seconds

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