Dataset

7glyosyloxazolomycinD[13]

This dataset contains NMR spectra obtained for the sample -7glyosyloxazolomycinD date: 2024-05-28T06:09:54.000Z isFt: true name: 7glyosyloxazolomycinD/10 phc0: -9.570359 phc1: 31.6598 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: DMSO 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: 297.9995 spectrumSize: 65536 baseFrequency: 700.206 fieldStrength: 16.44545483609922 numberOfScans: 64 pulseSequence: zg30 spectralWidth: 20.1335854132601 numberOfPoints: 1 relaxationTime: 1 acquisitionTime: 0 frequencyOffset: 4323.772000020654 originFrequency: 700.210323772 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-05-28T07:20:19.000Z isFt: true name: 7glyosyloxazolomycinD/11 phc0: 7.76294 phc1: -5.714125 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: DMSO 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: 298.0015 spectrumSize: 131072 baseFrequency: 176.066938741 fieldStrength: 16.441951656284715 numberOfScans: 768 pulseSequence: udeft spectralWidth: 242.006680701927 numberOfPoints: 1 relaxationTime: 4 acquisitionTime: 0 frequencyOffset: 17606.69399999415 originFrequency: 176.084545435 pulseStrength90: 20833.333333333332 experimentNumber: 11 acquisitionScheme: undefined linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2024-05-28T07:21:50.000Z isFt: true name: 7glyosyloxazolomycinD/12 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2240 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: DMSO dimension: 2 increment: null isComplex: false probeName: Z135421_0007 (CPP TCI 700S3 H&F-C/N-D-05 Z) experiment: cosy groupDelay: 67.9842224121094 temperature: 298.0015 spectrumSize: 1024,1024 baseFrequency: 700.206,700.206 fieldStrength: 16.44545483609922 numberOfScans: 2 pulseSequence: cosygpppqf spectralWidth: 12.7513057253185,12.7513057253185 numberOfPoints: 1 relaxationTime: 1.997952 acquisitionTime: 0 frequencyOffset: 2403.821985012655,2403.821985012655 originFrequency: 700.208403821985,700.208403821985 pulseStrength90: 31250 experimentNumber: 12 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-05-28T07:42:51.000Z isFt: false name: 7glyosyloxazolomycinD/13 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: DMSO 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: 297.9997 spectrumSize: 1024,1024 baseFrequency: 700.206,176.066938741 digitalFilter: 67.9841766357422 fieldStrength: 16.44545483609922 numberOfScans: 4 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 15.9391119621992,165.093955631663 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 3290.967999987515,13205.021000004535 originFrequency: 700.209290968,176.080143762 pulseStrength90: 31250 experimentNumber: 13 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2024-05-28T08:20:45.000Z isFt: true name: 7glyosyloxazolomycinD/14 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2240 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: null isComplex: false probeName: Z135421_0007 (CPP TCI 700S3 H&F-C/N-D-05 Z) experiment: hmbc groupDelay: 67.9842224121094 temperature: 297.9996 spectrumSize: 2048,1024 baseFrequency: 700.206,176.066938741 fieldStrength: 16.44545483609922 numberOfScans: 8 pulseSequence: hmbcgplpndqf spectralWidth: 12.7513057253185,220.11977159454 numberOfPoints: 1 relaxationTime: 1.497952 acquisitionTime: 0 frequencyOffset: 2403.821985012655,17606.69399999415 originFrequency: 700.208403821985,176.084545435 pulseStrength90: 31250 experimentNumber: 14 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3 date: 2024-05-28T09:20:06.000Z isFt: true name: 7glyosyloxazolomycinD/15 phc0: -11.94801,90 phc1: 38.67323,-180 type: NMR Spectrum DECIM: 2240 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: DMSO dimension: 2 increment: null isComplex: false probeName: Z135421_0007 (CPP TCI 700S3 H&F-C/N-D-05 Z) experiment: noesy groupDelay: 67.9842224121094 temperature: 297.9984 spectrumSize: 1024,1024 baseFrequency: 700.206,700.206 fieldStrength: 16.44545483609922 numberOfScans: 4 pulseSequence: noesygpphpp spectralWidth: 12.7513057253185,12.7513057253185 numberOfPoints: 1 relaxationTime: 2.031539 acquisitionTime: 0 frequencyOffset: 2403.821985012655,2403.821985012655 originFrequency: 700.208403821985,700.208403821985 pulseStrength90: 31250 experimentNumber: 15 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C43H63N3O15/c1-25(16-12-9-10-13-17-28-21-44-24-58-28)36(51)41(4,5)39(53)45-19-15-11-14-18-29(59-38-35(50)34(49)33(48)30(22-47)60-38)26(2)20-31(57-8)43(55)27(3)37(52)46(6)42(43)32(23-56-7)61-40(42)54/h9-16,18,21,24,26-27,29-36,38,47-51,55H,17,19-20,22-23H2,1-8H3,(H,45,53)/b12-9-,13-10+,15-11+,18-14+,25-16-
SMILES COCC1OC(=O)C12N(C)C(=O)C(C)C2(O)C(CC(C)C(/C=C/C=C/CNC(=O)C(C)(C)C(O)/C(C)=C\C=C/C=C/CC1=CN=CO1)OC1OC(CO)C(O)C(O)C1O)OC
InChI Key DIUFWVQNXZDGBK-NADVQYBBSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p114.s1168.d5110
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source //nmrxiv.org/D5110
Version
Author Giovanni Andrea Vitale, Shu-Ning Xia, Kai Dührkop, Mohammad Reza Zare Shahneh, Heike Broetz-Oesterhelt, Yvonne Mast, Corinna Brungs, Sebastian Böcker, Robin Schmid, Mingxun Wang, Chambers C. Hughes, Daniel Petras
Maintainer
Language english
MetadataPublished 2025-05-19 20:33:17
Related Molecule
  • nfdi4chem-mol5089 (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 : Z135421_0007 (CPP TCI 700S3 H&F-C/N-D-05 Z)

    Temperature : 297.9997 K

    magnetic field strength : 16.44545483609922 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : [15.9391119621992, 165.093955631663]

    number of data points : 1 points

    relaxation time measurement : 2 seconds

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