Dataset

2_AEV-017B1_1_b_OH_T_02.27.2025_FULL[7]

This dataset contains NMR spectra obtained for the sample -2_AEV-017B1_1_b_OH_T_02.27.2025_FULL date: 2025-02-28T02:04:10.000Z isFt: true name: 2_AEV-017B1_1_b_OH_T_02.27.2025_FULL/1 phc0: -74.68555 phc1: 62.31099 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: 0.7140956387330393 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1501 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 29 relaxationTime: 1 acquisitionTime: 0.0014000000000012267 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 23809.52380952381 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-02-28T02:44:50.000Z isFt: true name: 2_AEV-017B1_1_b_OH_T_02.27.2025_FULL/2 phc0: -91.16541 phc1: -29.8633 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: 3.736371558012526 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1516 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 500 pulseSequence: udeft spectralWidth: 283.964238408952 numberOfPoints: 77 relaxationTime: 4 acquisitionTime: 0.0010639999999999983 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 14662.756598240469 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2025-02-28T02:52:41.000Z isFt: true name: 2_AEV-017B1_1_b_OH_T_02.27.2025_FULL/3 phc0: 64.49976 phc1: 141.1743 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: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9838256835938 temperature: 298.1513 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: 14662.756598240469 experimentNumber: 3 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-02-28T02:55:35.000Z isFt: true name: 2_AEV-017B1_1_b_OH_T_02.27.2025_FULL/4 phc0: 364.2487 phc1: 205.2397 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: 32.0611196885122 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9840087890625 temperature: 298.1498 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 32 pulseSequence: deptsp135 spectralWidth: 160.305598442561 numberOfPoints: 6 relaxationTime: 2 acquisitionTime: 0.00012400000000047218 frequencyOffset: 10060.621999997466 originFrequency: 125.767849148 pulseStrength90: 14662.756598240469 experimentNumber: 4 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-02-28T03:10:57.000Z isFt: true name: 2_AEV-017B1_1_b_OH_T_02.27.2025_FULL/5 phc0: -157.9219,-1.861549 phc1: -3.142803,0 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: 1.62294702731525 isComplex: false probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.1497 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,199.776832419684 numberOfPoints: 9 relaxationTime: 1.5 acquisitionTime: 0.0006160000000000007 frequencyOffset: 2350.610999997116,10689.412025001842 originFrequency: 500.132350611,125.768477938025 pulseStrength90: 23809.52380952381 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2025-02-28T03:32:32.000Z isFt: true name: 2_AEV-017B1_1_b_OH_T_02.27.2025_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: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.985595703125 temperature: 298.149 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: 23809.52380952381 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2025-02-28T03:34:33.000Z isFt: true name: 2_AEV-017B1_1_b_OH_T_02.27.2025_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: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: cosy groupDelay: 67.985595703125 temperature: 298.152 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: 23809.52380952381 experimentNumber: 7 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2025-02-28T03:57:08.000Z isFt: true name: 2_AEV-017B1_1_b_OH_T_02.27.2025_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: 2.4993384220654873 isComplex: false probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: noesy groupDelay: 67.9842834472656 temperature: 298.1471 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 4 pulseSequence: noesygpphpp spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0004000000000000001 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 23809.52380952381 experimentNumber: 8 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2025-02-28T04:00:26.000Z isFt: true name: 2_AEV-017B1_1_b_OH_T_02.27.2025_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: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: tocsy groupDelay: 76 temperature: 298.1517 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: 23809.52380952381 experimentNumber: 9 acquisitionScheme: States-TPPI linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 isFt: true last: -5266.78173828125,-3.7815237045288085938,-4.6683344841003417969,2 name: 2_ANNA_COMPOUNDJ type: NMRSPECTRUM first: 30447.50341796875,5.1952486038208007812,-4.4664921760559082031,1 isFid: false lastX: -5266.78173828125 title: 2_AEV-017B1_1_b_OH_T_02.27.2025_FULL firstX: 30447.50341796875 varDim: 32768,32768,32768,2 nucleus: 13C solvent: 5 symbols: X,R,I,N dataClass: NTUPLES dimension: 1 isComplex: true experiment: 1d pulseSequence: udeft spectralWidth: 283.99266240187126 numberOfPoints: 32768 acquisitionMode: SIMULTANEOUS (DQD) originFrequency: 125.75777435302734

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/h11,13-17,21-22H,3-10H2,1-2H3/t11?,13?,14?,15?,16-,17+,18-,19-/m0/s1
SMILES	C[C@]12C(CCC3C1CC[C@@]1(C)C3CC[C@@H]1O)CC(=O)C[C@H]2O
InChI Key	MFLXKQKZFDLMMZ-RNUZRDDXSA-N

Data and Resources

2_AEV-017B1_1_b_OH_T_02.27.2025_FULL[7]HTML

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Related Molecule ⌄

nfdi4chem-mol6681 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p98.s866.d4309
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D4309
Version
Author
Maintainer
Language	english
MetadataPublished	2025-03-20T23:01:25.000000Z
Related Molecule	nfdi4chem-mol6681 (Unknown Molecule)

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) Temperature : 298.152 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.