Dataset

11_AEIII-041E_C1_C3_C17_a_triol_08.23.2024_FULL[7]

This dataset contains NMR spectra obtained for the sample -11_AEIII-041E_C1_C3_C17_a_triol_08.23.2024_FULL date: 2024-08-24T01:26:23.000Z isFt: true name: 11_AEIII-041E_C1_C3_C17_a_triol_08.23.2024_FULL/1 phc0: -18.5531 phc1: 31.62018 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 1.99946778845251 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1497 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 500 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 11 relaxationTime: 1 acquisitionTime: 0.0005000000000004381 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-08-24T02:06:58.000Z isFt: true name: 11_AEIII-041E_C1_C3_C17_a_triol_08.23.2024_FULL/2 phc0: -133.9911 phc1: 122.2289 type: NMR Spectrum DECIM: 560 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 7.0991059602238 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1502 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 500 pulseSequence: udeft spectralWidth: 283.964238408952 numberOfPoints: 41 relaxationTime: 4 acquisitionTime: 0.0005599999999999992 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 23584.90566037736 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2024-08-24T02:14:49.000Z isFt: true name: 11_AEIII-041E_C1_C3_C17_a_triol_08.23.2024_FULL/3 phc0: 78.65775 phc1: 156.9174 type: NMR Spectrum DECIM: 672 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 59.159216335354 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: dept groupDelay: 67.9838256835938 temperature: 298.1508 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 128 pulseSequence: deptsp90 spectralWidth: 236.636865341416 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00006719999999982307 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 23584.90566037736 experimentNumber: 3 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-08-24T02:17:44.000Z isFt: true name: 11_AEIII-041E_C1_C3_C17_a_triol_08.23.2024_FULL/4 phc0: 22.34933 phc1: 235.0014 type: NMR Spectrum DECIM: 992 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 40.07639961064025 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: dept groupDelay: 67.9840087890625 temperature: 298.1472 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 32 pulseSequence: deptsp135 spectralWidth: 160.305598442561 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00009920000000037773 frequencyOffset: 10060.621999997466 originFrequency: 125.767849148 pulseStrength90: 23584.90566037736 experimentNumber: 4 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-08-24T02:33:05.000Z isFt: true name: 11_AEIII-041E_C1_C3_C17_a_triol_08.23.2024_FULL/5 phc0: -159.3368,3.253899 phc1: -12.14621,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.2458940546305 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.1488 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,164.962602395549 numberOfPoints: 5 relaxationTime: 1.5 acquisitionTime: 0.00030800000000000033 frequencyOffset: 2350.610999997116,9431.835000000887 originFrequency: 500.132350611,125.767220361 pulseStrength90: 19607.843137254902 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2024-08-24T02:54:40.000Z isFt: true name: 11_AEIII-041E_C1_C3_C17_a_triol_08.23.2024_FULL/6 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.24589145792955 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: hmbc groupDelay: 67.985595703125 temperature: 298.1502 spectrumSize: 4096,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: hmbcetgpl3nd spectralWidth: 12.9835658317182,239.487911911164 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0003079999999999992 frequencyOffset: 2750.714999990578,12575.779000002285 originFrequency: 500.132750715,125.770364305 pulseStrength90: 19607.843137254902 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2024-08-24T02:56:40.000Z isFt: true name: 11_AEIII-041E_C1_C3_C17_a_triol_08.23.2024_FULL/7 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.24588983499355 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: cosy groupDelay: 67.985595703125 temperature: 298.1512 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 12.9835593399742,12.9835593399742 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00030800000000000006 frequencyOffset: 3000.779999979386,3000.779999979386 originFrequency: 500.13300078,500.13300078 pulseStrength90: 19607.843137254902 experimentNumber: 7 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-08-24T03:19:16.000Z isFt: true name: 11_AEIII-041E_C1_C3_C17_a_triol_08.23.2024_FULL/8 phc0: -44.21659,267.9648 phc1: 30.88338,-180 type: NMR Spectrum DECIM: 4000 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 4.998676844130975 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: noesy groupDelay: 67.9842834472656 temperature: 298.1497 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 4 pulseSequence: noesygpphpp spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.00020000000000000004 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 19607.843137254902 experimentNumber: 8 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2024-08-24T03:22:33.000Z isFt: true name: 11_AEIII-041E_C1_C3_C17_a_triol_08.23.2024_FULL/9 phc0: 0,180 phc1: 0,-180 type: NMR Spectrum DECIM: 4000 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 2.4993384220654873 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: tocsy groupDelay: 76 temperature: 298.1496 spectrumSize: 2048,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 2 pulseSequence: mlevphpr.2 spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0004000000000000001 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 19607.843137254902 experimentNumber: 9 acquisitionScheme: States-TPPI linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4

Chemical Information

InChI	InChI=1S/C19H30O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,12-17,20-22H,3-8,10H2,1-2H3/t12-,13?,14?,15?,16+,17+,18+,19+/m1/s1
SMILES	C[C@]12CCC3C(CCC4=C[C@@H](O)C[C@H](O)[C@@]43C)C1CC[C@@H]2O
InChI Key	WQJPXGINJISIRJ-YAUITSCLSA-N

Data and Resources

11_AEIII-041E_C1_C3_C17_a_triol_08.23.2024_FULL[7]HTML

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Related Molecule ⌄

nfdi4chem-mol6345 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p98.s868.d4328
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D4328
Version
Author
Maintainer
Language	english
MetadataPublished	2025-03-20T23:01:25.000000Z
Related Molecule	nfdi4chem-mol6345 (Unknown Molecule)

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) Temperature : 298.1512 K magnetic field strength : 11.746350827011339 Tesla number of scans : 1 scans nuclear magnetic resonance pulse sequence : cosygpppqf Spectral Width : [12.9835593399742, 12.9835593399742] number of data points : 5 points relaxation time measurement : 2 seconds

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