Dataset

Compound 2.1d

This dataset contains NMR spectra obtained for the sample -Compound 2 date: 2024-02-15T17:45:48.000Z isFt: false name: Compound 2/2 phc0: 82.58 phc1: 0 type: NMR FID DECIM: 1680 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00004199999999999998 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298.0001 spectrumSize: 131072 baseFrequency: 599.75 digitalFilter: 76 fieldStrength: 14.086085434787059 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 19.8494472135723 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999998 frequencyOffset: 2818.1349999840677 originFrequency: 599.752818135 pulseStrength90: 36764.705882352944 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-02-15T17:45:48.000Z isFt: true name: Compound 2/2 phc0: 82.58 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: 298.0001 spectrumSize: 131072 baseFrequency: 599.75 fieldStrength: 14.086085434787059 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 19.8494472135723 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999998 frequencyOffset: 2818.1349999840677 originFrequency: 599.752818135 pulseStrength90: 36764.705882352944 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-02-16T02:39:12.000Z isFt: false name: Compound 2/3 phc0: 94.68 phc1: 0 type: NMR FID DECIM: 584 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000014599999999999996 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 297.9994 spectrumSize: 262144 baseFrequency: 150.80725745 digitalFilter: 76 fieldStrength: 14.083084843414596 numberOfScans: 2048 pulseSequence: zgzrse spectralWidth: 227.06340008468 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013139999999999997 frequencyOffset: 16588.79599997931 originFrequency: 150.823846246 pulseStrength90: 20833.333333333332 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-02-16T02:39:12.000Z isFt: true name: Compound 2/3 phc0: 94.68 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: c13 groupDelay: 76 temperature: 297.9994 spectrumSize: 262144 baseFrequency: 150.80725745 fieldStrength: 14.083084843414596 numberOfScans: 2048 pulseSequence: zgzrse spectralWidth: 227.06340008468 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013139999999999997 frequencyOffset: 16588.79599997931 originFrequency: 150.823846246 pulseStrength90: 20833.333333333332 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

InChI	InChI=1S/C37H53NO6Si/c1-24-15-13-19-29(44-45(8,9)36(5,6)7)21-22-32(40)43-37-30(20-14-16-24)34(42-27(4)39)26(3)25(2)33(37)31(38-35(37)41)23-28-17-11-10-12-18-28/h10-12,14,17-18,20-22,24-25,29-31,33-34H,3,13,15-16,19,23H2,1-2,4-9H3,(H,38,41)/b20-14+,22-21+/t24-,25-,29-,30+,31+,33+,34-,37-/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[Si](C)(C)C(C)(C)C)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1OC(C)=O
InChI Key	ALXUTGSUUMJPKJ-CXXARDSRSA-N

Data and Resources

Compound 2.1dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p61.s421.d2122
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D2122
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T15:56:52.079374
MetadataModified	2024-09-18T09:09:30.865848
MetadataPublished

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H'] number of data points : 10 points relaxation time measurement : 2 seconds NMR spectrum by dimensionality : 1 NMR probe : Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) Temperature : 298.0001 K magnetic field strength : 14.086085434787059 Tesla number of scans : 32 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 19.8494472135723

Data-Source Molecule ID	Data-Source
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