Dataset

BQTML-CB[COSY]

This dataset contains NMR spectra obtained for the sample -BQTML-CB date: 2023-12-13T19:04:39.000Z isFt: true name: BQTML-CB/0 phc0: -94.66 phc1: 0 type: NMR Spectrum DECIM: 584 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 25.229266676075557 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298.0012 spectrumSize: 262144 baseFrequency: 150.80725745 fieldStrength: 14.083084843414596 numberOfScans: 4096 pulseSequence: zgzrse spectralWidth: 227.06340008468 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013139999999999997 frequencyOffset: 16588.79599997931 originFrequency: 150.823846246 pulseStrength90: 20833.333333333332 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-12-13T18:14:24.000Z isFt: true name: BQTML-CB/0 phc0: -82.96 phc1: 0 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 2.205494134841367 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298.0005 spectrumSize: 131072 baseFrequency: 599.75 fieldStrength: 14.086085434787059 numberOfScans: 64 pulseSequence: zg30 spectralWidth: 19.8494472135723 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999998 frequencyOffset: 2818.1349999840677 originFrequency: 599.752818135 pulseStrength90: 38880.24883359254 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-12-13T19:53:13.000Z isFt: false name: BQTML-CB/0 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 1680 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00004199999999999992 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: cosy groupDelay: 68 temperature: 298.0003 spectrumSize: 4096,1024 baseFrequency: 599.75,599.75 digitalFilter: 68 fieldStrength: 14.086085434787059 numberOfScans: 3 pulseSequence: cosygpqf spectralWidth: 19.849447213404,19.8494473721996 numberOfPoints: 3 relaxationTime: 1.5 acquisitionTime: 0.00008399999999999985 frequencyOffset: 2818.140085992127,2818.140085992127 originFrequency: 599.752818140086,599.752818140086 pulseStrength90: 38880.24883359254 experimentNumber: 0 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2023-12-13T21:57:04.000Z isFt: false name: BQTML-CB/0 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 1680 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.000041999999999999984 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: hmbc groupDelay: 68 temperature: 297.9991 spectrumSize: 8192,1024 baseFrequency: 599.75,150.80725745 digitalFilter: 68 fieldStrength: 14.086085434787059 numberOfScans: 5 pulseSequence: hmbcetgpl3nd spectralWidth: 19.8494472135723,200.000000631206 numberOfPoints: 3 relaxationTime: 1.5 acquisitionTime: 0.00008399999999999997 frequencyOffset: 2818.1349999840677,15077.074000004131 originFrequency: 599.752818135,150.822334524 pulseStrength90: 38880.24883359254 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3 date: 2023-12-13T20:33:38.000Z isFt: false name: BQTML-CB/0 phc0: -169.35,0 phc1: 0,0 type: NMR FID DECIM: 1680 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.000041999999999999984 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 297.9988 spectrumSize: 8192,1024 baseFrequency: 599.75,150.80725745 digitalFilter: 68 fieldStrength: 14.086085434787059 numberOfScans: 4 pulseSequence: hsqcetgpsisp2.3 spectralWidth: 19.8494472135723,200.000003938487 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00008399999999999997 frequencyOffset: 2818.1349999840677,12064.579999986336 originFrequency: 599.752818135,150.81932203 pulseStrength90: 38880.24883359254 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4

Chemical Information

InChI	InChI=1S/C43H53NO8/c1-24-14-12-18-31(45)20-21-34(46)52-43-32(19-13-15-24)40(28(5)25(2)36(43)33(44-41(43)50)22-30-16-10-9-11-17-30)51-35(47)23-42(7,8)37-29(6)38(48)26(3)27(4)39(37)49/h9-11,13,16-17,19-21,24-25,31-33,36,40,45H,5,12,14-15,18,22-23H2,1-4,6-8H3,(H,44,50)/b19-13+,21-20+/t24-,25-,31-,32+,33+,36+,40-,43-/m1/s1
SMILES	C=C1[C@@H](C)[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1OC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O
InChI Key	JDXFGTMDXHOOAO-AAXCDQIOSA-N

Data and Resources

BQTML-CB[COSY]HTML

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Related Molecule ⌄

nfdi4chem-mol6970 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p77.s614.d3266
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3266
Version
Author
Maintainer
Language	english
MetadataPublished	2024-06-26T18:23:18.000000Z
Related Molecule	nfdi4chem-mol6970 (Unknown Molecule)

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) Temperature : 298.0003 K magnetic field strength : 14.086085434787059 Tesla number of scans : 3 scans nuclear magnetic resonance pulse sequence : cosygpqf Spectral Width : [19.849447213404, 19.8494473721996] number of data points : 3 points relaxation time measurement : 1.5 seconds

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