Dataset

AEIV-011C1_dienone_borylation_prod._possible_C3_OH_08.05.2024_FULL[6]

This dataset contains NMR spectra obtained for the sample -AEIV-011C1_dienone_borylation_prod._possible_C3_OH_08.05.2024_FULL date: 2024-08-06T06:29:29.000Z isFt: true name: AEIV-011C1_dienone_borylation_prod._possible_C3_OH_08.05.2024_FULL/1 phc0: -23.95068 phc1: 33.56966 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: 4.998669471131275 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1504 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 100 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.00020000000000017524 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-08-06T07:09:33.000Z isFt: true name: AEIV-011C1_dienone_borylation_prod._possible_C3_OH_08.05.2024_FULL/2 phc0: -155.4158 phc1: 146.1956 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: 7.887895511359777 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1494 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 500 pulseSequence: udeft spectralWidth: 283.964238408952 numberOfPoints: 37 relaxationTime: 4 acquisitionTime: 0.0005039999999999992 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 23584.90566037736 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2024-08-06T07:11:32.000Z isFt: true name: AEIV-011C1_dienone_borylation_prod._possible_C3_OH_08.05.2024_FULL/3 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: 298.1497 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: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-08-06T07:34:07.000Z isFt: true name: AEIV-011C1_dienone_borylation_prod._possible_C3_OH_08.05.2024_FULL/4 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: 298.1521 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: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2024-08-06T07:49:29.000Z isFt: true name: AEIV-011C1_dienone_borylation_prod._possible_C3_OH_08.05.2024_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: 298.1482 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: 2024-08-06T08:11:04.000Z isFt: true name: AEIV-011C1_dienone_borylation_prod._possible_C3_OH_08.05.2024_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: 298.1498 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: 2024-08-06T08:14:23.000Z isFt: true name: AEIV-011C1_dienone_borylation_prod._possible_C3_OH_08.05.2024_FULL/7 phc0: 0,0 phc1: 0,0 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: 4.998676844130975 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: tocsy groupDelay: 76 temperature: 298.1497 spectrumSize: 2048,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 2 pulseSequence: mlevphpr.2 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: 7 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,0

Chemical Information

molecular Image
InChI InChI=1S/C19H26O3/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/h9,12-15,20H,3-8,10H2,1-2H3/t12?,13?,14?,15?,18-,19-/m0/s1
SMILES C[C@]12C(=O)CC(O)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChI Key IGOSSWNMBXPDDA-DNVSPALZSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p98.s855.d4211
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D4211
Version
Author
Maintainer
Language english
MetadataPublished 2025-03-20T23:01:25.000000Z
Related Molecule
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H', '13C']

NMR spectrum by dimensionality : 2

NMR probe : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z)

Temperature : 298.1498 K

magnetic field strength : 11.746350827011339 Tesla

number of scans : 16 scans

nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

Spectral Width : [12.9835658317182, 239.487911911164]

number of data points : 5 points

relaxation time measurement : 2 seconds

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