Dataset

7_SODXXI-052_FractionE_PTLC1_C19_imine_Schonecker_5beta_reduced_08_04_2021_FULL-CP7[8]

This dataset contains NMR spectra obtained for the sample -7_SODXXI-052_FractionE_PTLC1_C19_imine_Schonecker_5beta_reduced_08_04_2021_FULL-CP7 date: 2021-08-05T12:13:23.000Z isFt: true name: 7_SODXXI-052_FractionE_PTLC1_C19_imine_Schonecker_5beta_reduced_08_04_2021_FULL-CP7/1 phc0: -59.48711 phc1: 38.09492 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: 0.18513590633819538 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.149 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 109 relaxationTime: 1 acquisitionTime: 0.005400000000004732 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19516.003122560498 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-08-08T03:46:13.000Z isFt: false name: 7_SODXXI-052_FractionE_PTLC1_C19_imine_Schonecker_5beta_reduced_08_04_2021_FULL-CP7/10 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: 298.1497 spectrumSize: 2048,1024 baseFrequency: 500.13,125.757788526 digitalFilter: 67.985595703125 fieldStrength: 11.746350827011339 numberOfScans: 80 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: 10 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2021-08-05T12:55:23.000Z isFt: true name: 7_SODXXI-052_FractionE_PTLC1_C19_imine_Schonecker_5beta_reduced_08_04_2021_FULL-CP7/2 phc0: -127.7565 phc1: 32.25262 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: 19.719738778399417 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1505 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 512 pulseSequence: udeft spectralWidth: 236.636865340793 numberOfPoints: 13 relaxationTime: 4 acquisitionTime: 0.0002016 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2021-08-05T13:09:55.000Z isFt: false name: 7_SODXXI-052_FractionE_PTLC1_C19_imine_Schonecker_5beta_reduced_08_04_2021_FULL-CP7/3 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: 298.1501 spectrumSize: 32768 baseFrequency: 125.757788526 digitalFilter: 67.9838256835938 fieldStrength: 11.743848641495527 numberOfScans: 256 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: 2021-08-05T13:26:30.000Z isFt: false name: 7_SODXXI-052_FractionE_PTLC1_C19_imine_Schonecker_5beta_reduced_08_04_2021_FULL-CP7/4 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: 298.1494 spectrumSize: 32768 baseFrequency: 125.757788526 digitalFilter: 67.9840087890625 fieldStrength: 11.743848641495527 numberOfScans: 256 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: 2021-08-05T13:27:54.000Z isFt: false name: 7_SODXXI-052_FractionE_PTLC1_C19_imine_Schonecker_5beta_reduced_08_04_2021_FULL-CP7/5 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: 298.148 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 digitalFilter: 76 fieldStrength: 11.746350827011339 numberOfScans: 16 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: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2021-08-06T00:20:01.000Z isFt: false name: 7_SODXXI-052_FractionE_PTLC1_C19_imine_Schonecker_5beta_reduced_08_04_2021_FULL-CP7/6 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: 298.1498 spectrumSize: 2048,1024 baseFrequency: 500.13,125.757788526 digitalFilter: 67.985595703125 fieldStrength: 11.746350827011339 numberOfScans: 16 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: 2021-08-06T00:58:54.000Z isFt: false name: 7_SODXXI-052_FractionE_PTLC1_C19_imine_Schonecker_5beta_reduced_08_04_2021_FULL-CP7/7 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: 298.1506 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: 7 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-08-06T01:01:30.000Z isFt: false name: 7_SODXXI-052_FractionE_PTLC1_C19_imine_Schonecker_5beta_reduced_08_04_2021_FULL-CP7/8 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: 298.1503 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 digitalFilter: 67.9842834472656 fieldStrength: 11.746350827011339 numberOfScans: 16 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 date: 2021-08-06T02:29:21.000Z isFt: false name: 7_SODXXI-052_FractionE_PTLC1_C19_imine_Schonecker_5beta_reduced_08_04_2021_FULL-CP7/9 phc0: 0,180 phc1: 0,-180 type: NMR FID DECIM: 4000 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 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: tocsy groupDelay: 76 temperature: 298.1508 spectrumSize: 2048,1024 baseFrequency: 500.13,500.13 digitalFilter: 76 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: mlevphpr.2 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: 9 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4

Chemical Information

InChI	InChI=1S/C28H37N3O9/c1-16(32)38-18-12-22(34)27(15-30-25-6-4-5-11-29-25)21-9-10-26(3)20(7-8-23(26)39-17(2)33)19(21)13-24(40-31(36)37)28(27,35)14-18/h4-6,11,15,18-24,34-35H,7-10,12-14H2,1-3H3/b30-15+
SMILES	CC(=O)OC1CC(O)C2(/C=N/C3=NC=CC=C3)C3CCC4(C)C(OC(C)=O)CCC4C3CC(O[N+](=O)[O-])C2(O)C1
InChI Key	WQAVCJKFKKPKTF-FJEPWZHXSA-N

Data and Resources

7_SODXXI-052_FractionE_PTLC1_C19_imine_Schoneck...HTML

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Related Molecule ⌄

nfdi4chem-mol5579 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p70.s551.d2907
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D2907
Version
Author	Offei SD, Arman HD, Yoshimoto FK.
Maintainer
Language	english
MetadataPublished	2024-06-16T20:19:13.000000Z
Related Molecule	nfdi4chem-mol5579 (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 : 298.1503 K magnetic field strength : 11.746350827011339 Tesla number of scans : 16 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.