Dataset

5_SODXXI_014_FULL_CLEAN_C19_SCH_ALDEHYDE_PDT_07_15_2021-CP5[8]

This dataset contains NMR spectra obtained for the sample -5_SODXXI_014_FULL_CLEAN_C19_SCH_ALDEHYDE_PDT_07_15_2021-CP5 date: 2021-07-16T05:36:48.000Z isFt: true name: 5_SODXXI_014_FULL_CLEAN_C19_SCH_ALDEHYDE_PDT_07_15_2021-CP5/1 phc0: -58.82317 phc1: 40.14867 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: 0.33324463140875166 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1471 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 61 relaxationTime: 1 acquisitionTime: 0.0030000000000026286 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19516.003122560498 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-07-16T06:59:08.000Z isFt: true name: 5_SODXXI_014_FULL_CLEAN_C19_SCH_ALDEHYDE_PDT_07_15_2021-CP5/2 phc0: -151.9807 phc1: 87.12225 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: 10.288559362643174 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1512 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 1024 pulseSequence: udeft spectralWidth: 236.636865340793 numberOfPoints: 24 relaxationTime: 4 acquisitionTime: 0.00038639999999999996 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2021-07-16T07:06:58.000Z isFt: false name: 5_SODXXI_014_FULL_CLEAN_C19_SCH_ALDEHYDE_PDT_07_15_2021-CP5/3 phc0: 0 phc1: 0 type: NMR FID DECIM: 672 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9838256835938 temperature: 298.1498 spectrumSize: 32768 baseFrequency: 125.757788526 digitalFilter: 67.9838256835938 fieldStrength: 11.743848641495527 numberOfScans: 128 pulseSequence: deptsp90 spectralWidth: 236.636865341416 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 3 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-07-16T07:09:51.000Z isFt: false name: 5_SODXXI_014_FULL_CLEAN_C19_SCH_ALDEHYDE_PDT_07_15_2021-CP5/4 phc0: 174.2729 phc1: 249.6 type: NMR FID DECIM: 992 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9840087890625 temperature: 298.1487 spectrumSize: 32768 baseFrequency: 125.757788526 digitalFilter: 67.9840087890625 fieldStrength: 11.743848641495527 numberOfScans: 32 pulseSequence: deptsp135 spectralWidth: 160.305598442561 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 10060.621999997466 originFrequency: 125.767849148 pulseStrength90: 15384.615384615385 experimentNumber: 4 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-07-16T07:10:42.000Z isFt: false name: 5_SODXXI_014_FULL_CLEAN_C19_SCH_ALDEHYDE_PDT_07_15_2021-CP5/5 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: cosy groupDelay: 67.985595703125 temperature: 298.1491 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 digitalFilter: 67.985595703125 fieldStrength: 11.746350827011339 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 12.9835593399742,12.9835593399742 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 3000.779999979386,3000.779999979386 originFrequency: 500.13300078,500.13300078 pulseStrength90: 19516.003122560498 experimentNumber: 5 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-07-16T07:13:25.000Z isFt: false name: 5_SODXXI_014_FULL_CLEAN_C19_SCH_ALDEHYDE_PDT_07_15_2021-CP5/6 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.985595703125 temperature: 298.1507 spectrumSize: 2048,1024 baseFrequency: 500.13,125.757788526 digitalFilter: 67.985595703125 fieldStrength: 11.746350827011339 numberOfScans: 4 pulseSequence: hmbcetgpl3nd spectralWidth: 12.9835658317182,239.487911911164 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 2750.714999990578,12575.779000002285 originFrequency: 500.132750715,125.770364305 pulseStrength90: 19516.003122560498 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2021-07-16T07:23:58.000Z isFt: false name: 5_SODXXI_014_FULL_CLEAN_C19_SCH_ALDEHYDE_PDT_07_15_2021-CP5/7 phc0: -159.3368,3.253899 phc1: -12.14621,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.1508 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 digitalFilter: 76 fieldStrength: 11.746350827011339 numberOfScans: 2 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,164.962602395549 numberOfPoints: 1 relaxationTime: 1.5 acquisitionTime: 0 frequencyOffset: 2350.610999997116,9431.835000000887 originFrequency: 500.132350611,125.767220361 pulseStrength90: 19516.003122560498 experimentNumber: 7 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2021-07-16T07:26:50.000Z isFt: false name: 5_SODXXI_014_FULL_CLEAN_C19_SCH_ALDEHYDE_PDT_07_15_2021-CP5/8 phc0: -44.21659,267.9648 phc1: 30.88338,-180 type: NMR FID DECIM: 4000 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: noesy groupDelay: 67.9842834472656 temperature: 298.1496 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 digitalFilter: 67.9842834472656 fieldStrength: 11.746350827011339 numberOfScans: 4 pulseSequence: noesygpphpp spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 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/C23H33NO9/c1-13(26)31-15-6-9-22(12-25)18-7-8-21(3)17(4-5-19(21)32-14(2)27)16(18)10-20(33-24(29)30)23(22,28)11-15/h12,15-20,28H,4-11H2,1-3H3
SMILES	CC(=O)OC1CCC2(C=O)C3CCC4(C)C(OC(C)=O)CCC4C3CC(O[N+](=O)[O-])C2(O)C1
InChI Key	OYNMXWWJFVXIHF-UHFFFAOYSA-N

Data and Resources

5_SODXXI_014_FULL_CLEAN_C19_SCH_ALDEHYDE_PDT_07...HTML

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Related Molecule ⌄

nfdi4chem-mol8768 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p70.s565.d3008
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D3008
Version
Author	Offei SD, Arman HD, Yoshimoto FK.
Maintainer
Language	english
MetadataPublished	2024-06-16T20:19:13.000000Z
Related Molecule	nfdi4chem-mol8768 (Unknown Molecule)

Field	Value
Measurement Technique	noesy
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 : 298.1496 K magnetic field strength : 11.746350827011339 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : noesygpphpp Spectral Width : [9.99735368826195, 9.99735368826195] number of data points : 1 points relaxation time measurement : 2 seconds

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