Dataset

rhodospermal C[104]

This dataset contains NMR spectra obtained for the sample -rhodospermal C date: 2024-05-03T06:31:29.000Z isFt: true name: rhodospermal C/100 phc0: -117.2214 phc1: 80.38376 type: NMR Spectrum DECIM: 1040 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 4.004855691576463 isComplex: true probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: 1d groupDelay: 67.9879913330078 temperature: 298.0033 spectrumSize: 131072 baseFrequency: 600.23 fieldStrength: 14.097359000453913 numberOfScans: 8 pulseSequence: zg spectralWidth: 32.0388455326117 numberOfPoints: 9 relaxationTime: 30 acquisitionTime: 0.00020799999999999972 frequencyOffset: 2901.999999949112 originFrequency: 600.232902 pulseStrength90: 20833.333333333332 experimentNumber: 100 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-05-03T06:32:46.000Z isFt: true name: rhodospermal C/101 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2773.33333333333 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 1.7163647250857001 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: cosy groupDelay: 67.9858856201172 temperature: 298.0069 spectrumSize: 2048,1024 baseFrequency: 600.23,600.23 fieldStrength: 14.097359000453913 numberOfScans: 16 pulseSequence: cosygpqf spectralWidth: 12.0145530755999,12.0030117181785 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.00048533333333333187 frequencyOffset: 3601.379999963683,3601.379999963683 originFrequency: 600.23360138,600.23360138 pulseStrength90: 20833.333333333332 experimentNumber: 101 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-05-03T09:05:53.000Z isFt: true name: rhodospermal C/102 phc0: -160.0731,182.4482 phc1: -0.8997397,-8.9 type: NMR Spectrum DECIM: 2773.33333333333 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 0.9241973146225307 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: hsqc groupDelay: 67.9858856201172 temperature: 298.0289 spectrumSize: 4096,512 baseFrequency: 600.23,150.927953546 fieldStrength: 14.097359000453913 numberOfScans: 48 pulseSequence: hsqcedetgpsisp2.4 spectralWidth: 12.0145650900929,199.553643664195 numberOfPoints: 14 relaxationTime: 5 acquisitionTime: 0.0009013333333333309 frequencyOffset: 3001.1499999318403,11319.597000010617 originFrequency: 600.23300115,150.939273143 pulseStrength90: 18248.17518248175 experimentNumber: 102 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2024-05-04T02:47:52.000Z isFt: true name: rhodospermal C/103 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2773.33333333333 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 1.3349503417333224 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: hmbc groupDelay: 67.9858856201172 temperature: 298.0108 spectrumSize: 4096,512 baseFrequency: 600.23,150.927953546 fieldStrength: 14.097359000453913 numberOfScans: 48 pulseSequence: hmbcgpl2ndqf spectralWidth: 12.0145530755999,250.947551390514 numberOfPoints: 10 relaxationTime: 5 acquisitionTime: 0.000623999999999998 frequencyOffset: 3601.379999963683,15092.795355002409 originFrequency: 600.23360138,150.943046341355 pulseStrength90: 20833.333333333332 experimentNumber: 103 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2024-05-05T14:30:01.000Z isFt: false name: rhodospermal C/104 phc0: 93.68274,271.6832 phc1: 29.13678,-181.25 type: NMR FID DECIM: 2773.33333333333 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 0.00006933333333333313 isComplex: true probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: noesy groupDelay: 67.9858856201172 temperature: 298.0059 spectrumSize: 4096,2048 baseFrequency: 600.23,600.23 digitalFilter: 67.9858856201172 fieldStrength: 14.097359000453913 numberOfScans: 32 pulseSequence: noesyph spectralWidth: 12.0145530755999,12.0030117181785 numberOfPoints: 16 relaxationTime: 3 acquisitionTime: 0.0010399999999999969 frequencyOffset: 3601.379999963683,3601.379999963683 originFrequency: 600.23360138,600.23360138 pulseStrength90: 20491.803278688527 experimentNumber: 104 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4

Chemical Information

InChI	InChI=1S/C26H34O7/c27-19-14-20(32-26(15-19)16-24-22(33-26)11-12-25(28)31-24)8-6-4-2-1-3-5-7-18-9-10-21-23(13-18)30-17-29-21/h9-13,19-20,22,24,27H,1-8,14-17H2/t19-,20-,22-,24-,26+/m0/s1
SMILES	O=C1C=C[C@@H]2O[C@]3(C[C@@H](O)C[C@H](CCCCCCCCC4=CC5=C(C=C4)OCO5)O3)C[C@@H]2O1
InChI Key	FEQQASXCPSQZTB-HHZOTHAXSA-N

Data and Resources

rhodospermal C[104]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p99.s877.d4393
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D4393
Version
Author
Maintainer
Language	english
MetadataPublished	2025-03-27T06:06:45.000000Z
Related Molecule

Field	Value
Measurement Technique	noesy
Measurement Variables	NMR solvent : MeOD acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) Temperature : 298.0059 K magnetic field strength : 14.097359000453913 Tesla number of scans : 32 scans nuclear magnetic resonance pulse sequence : noesyph Spectral Width : [12.0145530755999, 12.0030117181785] number of data points : 16 points relaxation time measurement : 3 seconds

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