Dataset

Compound 3[3]

This dataset contains NMR spectra obtained for the sample -Compound 3 date: 2024-02-07T15:49:31.000Z isFt: false name: Compound 3/2 phc0: 83.28 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: 297.9981 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: 2024-02-07T15:49:31.000Z isFt: true name: Compound 3/2 phc0: 83.28 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: 297.9981 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: 2024-02-07T19:16:26.000Z isFt: false name: Compound 3/3 phc0: 102.54 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: 298.0015 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: 2024-02-07T19:16:26.000Z isFt: true name: Compound 3/3 phc0: 102.54 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: 298.0015 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 Information

molecular Image
InChI InChI=1S/C33H41NO7/c1-20-11-9-15-26(39-23(4)35)17-18-29(37)41-33-27(16-10-12-20)31(40-24(5)36)22(3)21(2)30(33)28(34-32(33)38)19-25-13-7-6-8-14-25/h6-8,10,13-14,16-18,20-21,26-28,30-31H,3,9,11-12,15,19H2,1-2,4-5H3,(H,34,38)/b16-10+,18-17+/t20-,21-,26-,27+,28+,30+,31-,33-/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](OC(C)=O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1OC(C)=O
InChI Key YQSPNPOQAUTCOF-CPVBRIGKSA-N
Exact Mass 563.700 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p61.s420.d2121
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D2121
Version
Author
Maintainer
Language english
MetadataPublished
Related Molecule
Field Value
Measurement Technique
Measurement Variables
NMR solvent :

acquisition nucleus :

NMR spectrum by dimensionality :

NMR probe :

Temperature : K

magnetic field strength : Tesla

number of scans : scans

nuclear magnetic resonance pulse sequence :

Spectral Width :

number of data points : points

relaxation time measurement : seconds

Data-Source Molecule ID Data-Source
165430404 PubChem
The data in this table is sourced from UniChem at EBI.