Dataset

S5-2_SODXXI_113_FULL_UPPER_SPOT_06_28_2022-CPS5-2.hsqc

This dataset contains NMR spectra obtained for the sample -S5-2_SODXXI_113_FULL_UPPER_SPOT_06_28_2022-CPS5-2 date: 2022-06-29T03:32:31.000Z isFt: true name: S5-2_SODXXI_113_FULL_UPPER_SPOT_06_28_2022-CPS5-2/1 phc0: -4.093174 phc1: 44.72026 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.799787115381004 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1428 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 26 relaxationTime: 1 acquisitionTime: 0.0012500000000010953 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19516.003122560498 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-29T04:13:50.000Z isFt: true name: S5-2_SODXXI_113_FULL_UPPER_SPOT_06_28_2022-CPS5-2/2 phc0: -88.28379 phc1: -12.32529 type: NMR Spectrum DECIM: 672 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 10.756221151854227 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1486 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 512 pulseSequence: udeft spectralWidth: 236.636865340793 numberOfPoints: 23 relaxationTime: 4 acquisitionTime: 0.0003696 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2022-06-29T04:20:57.000Z isFt: true name: S5-2_SODXXI_113_FULL_UPPER_SPOT_06_28_2022-CPS5-2/3 phc0: 21.98737 phc1: 232.4638 type: NMR Spectrum DECIM: 672 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 39.439477556902666 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9838256835938 temperature: 298.1503 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 128 pulseSequence: deptsp90 spectralWidth: 236.636865341416 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0001007999999997346 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 3 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-29T04:23:08.000Z isFt: true name: S5-2_SODXXI_113_FULL_UPPER_SPOT_06_28_2022-CPS5-2/4 phc0: 46.02245 phc1: 170.9337 type: NMR Spectrum DECIM: 992 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 26.717599740426834 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9840087890625 temperature: 298.1502 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 32 pulseSequence: deptsp135 spectralWidth: 160.305598442561 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0001488000000005666 frequencyOffset: 10060.621999997466 originFrequency: 125.767849148 pulseStrength90: 15384.615384615385 experimentNumber: 4 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-29T04:24:41.000Z isFt: true name: S5-2_SODXXI_113_FULL_UPPER_SPOT_06_28_2022-CPS5-2/5 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 2.1639265566623664 isComplex: false probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: cosy groupDelay: 67.985595703125 temperature: 298.1521 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 12.9835593399742,12.9835593399742 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0004620000000000001 frequencyOffset: 3000.779999979386,3000.779999979386 originFrequency: 500.13300078,500.13300078 pulseStrength90: 19516.003122560498 experimentNumber: 5 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-06-29T04:26:46.000Z isFt: true name: S5-2_SODXXI_113_FULL_UPPER_SPOT_06_28_2022-CPS5-2/6 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 3.6.4 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.2983576218522 isComplex: false probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.1511 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 2 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,164.962602395549 numberOfPoints: 11 relaxationTime: 1.5 acquisitionTime: 0.0007700000000000008 frequencyOffset: 2350.610999997116,9431.835000000887 originFrequency: 500.132350611,125.767220361 pulseStrength90: 19516.003122560498 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2022-06-29T04:42:31.000Z isFt: true name: S5-2_SODXXI_113_FULL_UPPER_SPOT_06_28_2022-CPS5-2/7 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 2.1639276386197 isComplex: false probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.985595703125 temperature: 298.1488 spectrumSize: 2048,1024 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 12 pulseSequence: hmbcetgpl3nd spectralWidth: 12.9835658317182,239.487911911164 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0004619999999999988 frequencyOffset: 2750.714999990578,12575.779000002285 originFrequency: 500.132750715,125.770364305 pulseStrength90: 19516.003122560498 experimentNumber: 7 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2022-06-30T05:25:46.000Z isFt: true name: S5-2_SODXXI_113_FULL_UPPER_SPOT_06_28_2022-CPS5-2/8 phc0: 32.56422,87.25958 phc1: -4.605408,-180 type: NMR Spectrum DECIM: 4000 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.666225614710325 isComplex: false probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: noesy groupDelay: 67.9842834472656 temperature: 298.1469 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: noesygpphpp spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0006000000000000001 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 19516.003122560498 experimentNumber: 8 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4

Chemical Information

InChI	InChI=1S/C22H32O5/c1-12(23)25-15-10-14-4-5-16-17-6-7-19(26-13(2)24)21(17,3)9-8-18(16)22(14)20(11-15)27-22/h14-20H,4-11H2,1-3H3
SMILES	CC(=O)OC1CC2CCC3C4CCC(OC(C)=O)C4(C)CCC3C23OC3C1
InChI Key	NTIJFRGYDKYQPV-UHFFFAOYSA-N

Data and Resources

S5-2_SODXXI_113_FULL_UPPER_SPOT_06_28_2022-CPS5-2.hsqcHTML

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Related Molecule ⌄

nfdi4chem-mol4214 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p70.s558.d2952
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D2952
Version
Author	Offei SD, Arman HD, Yoshimoto FK.
Maintainer
Language	english
MetadataPublished	2024-06-16 20:19:13
Related Molecule	nfdi4chem-mol4214 (Unknown Molecule)

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 13C NMR spectrum by dimensionality : 2 NMR probe : Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) Temperature : 298.1511 K irradiation frequency : 500.13 MHz , 125.757788526 MHz magnetic field strength : 11.746350827011339 Tesla number of scans : 2 scans nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3 Spectral Width : 12.983576218522 , 164.962602395549 number of data points : 11 points relaxation time measurement : 1.5 seconds

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