Dataset

1.hsqc

This dataset contains NMR spectra obtained for the sample -1 date: 2022-07-01T16:37:42.000Z isFt: true name: 1/1 phc0: 4.801669 phc1: 40.76558 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.2856382554932157 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1488 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 71 relaxationTime: 1 acquisitionTime: 0.0035000000000030666 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19516.003122560498 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-07-01T16:46:13.000Z isFt: true name: 1/2 phc0: 65.15301 phc1: -29.13852 type: NMR Spectrum DECIM: 672 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 59.15921633519825 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1499 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 96 pulseSequence: udeft spectralWidth: 236.636865340793 numberOfPoints: 5 relaxationTime: 4 acquisitionTime: 0.0000672 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2022-07-01T16:51:53.000Z isFt: false name: 1/3 phc0: -159.3368,3.253899 phc1: -12.14621,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: null isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.151 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 digitalFilter: 76 fieldStrength: 11.746350827011339 numberOfScans: 6 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,164.962602395549 numberOfPoints: 1 relaxationTime: 1.5 acquisitionTime: 0 frequencyOffset: 2350.610999997116,9431.835000000887 originFrequency: 500.132350611,125.767220361 pulseStrength90: 19516.003122560498 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2022-07-02T04:13:32.000Z isFt: true name: 1/4 phc0: -162.8703 phc1: 12.17238 type: NMR Spectrum DECIM: 672 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 59.15921633519825 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1502 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 1024 pulseSequence: udeft spectralWidth: 236.636865340793 numberOfPoints: 5 relaxationTime: 4 acquisitionTime: 0.0000672 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 4 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2022-07-02T08:21:05.000Z isFt: true name: 1/5 phc0: -161.8882 phc1: 8.300257 type: NMR Spectrum DECIM: 672 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 59.15921633519825 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1503 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 1536 pulseSequence: udeft spectralWidth: 236.636865340793 numberOfPoints: 5 relaxationTime: 4 acquisitionTime: 0.0000672 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 5 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C27H42O8/c1-13(29)17-6-7-18-16-5-4-14-10-15(34-25-24(33)23(32)22(31)20(12-28)35-25)8-9-26(14,2)19(16)11-21(30)27(17,18)3/h4,15-25,28,30-33H,5-12H2,1-3H3
SMILES CC(=O)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CC(O)C12C
InChI Key HMDXOGQHGCUABA-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p69.s546.d2871
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D2871
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-05 22:00:45
Related Molecule
  • nfdi4chem-mol6662 (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 : Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z)

    Temperature : 298.151 K

    irradiation frequency : 500.13 MHz , 125.757788526 MHz

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 6 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : 12.983576218522 , 164.962602395549

    number of data points : 1 points

    relaxation time measurement : 1.5 seconds

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