Dataset

24.1d

This dataset contains NMR spectra obtained for the sample -24 date: 2022-06-29T06:03:13.000Z isFt: true name: 24/1 phc0: -1.046314 phc1: 41.82574 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: 0.9088489947511409 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1488 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 23 relaxationTime: 1 acquisitionTime: 0.001100000000000964 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19516.003122560498 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-29T06:44:31.000Z isFt: true name: 24/2 phc0: -58.16357 phc1: -54.12872 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: 298.1492 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: 2022-06-29T06:51:59.000Z isFt: false name: 24/3 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 3.6.4 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: 298.1525 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 digitalFilter: 76 fieldStrength: 11.746350827011339 numberOfScans: 8 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: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4

Chemical Info

InChI	InChI=1S/C16H20Cl3NO10/c1-6(21)25-5-10-11(26-7(2)22)12(27-8(3)23)13(28-9(4)24)14(29-10)30-15(20)16(17,18)19/h10-14,20H,5H2,1-4H3
SMILES	CC(=O)OCC1OC(OC(=N)C(Cl)(Cl)Cl)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChI Key	IBUZGVQIKARDAF-UHFFFAOYSA-N

Data and Resources

24.1dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p69.s545.d2867
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D2867
Version
Author
Maintainer
Language	english
MetadataCreated	2025-02-03T15:25:53.192861
MetadataModified	2025-02-03T15:25:53.192867
MetadataPublished	2024-06-05 22:00:45
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 13C NMR spectrum by dimensionality : 1 NMR probe : Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) Temperature : 298.1492 K magnetic field strength : 11.743848641495527 Tesla number of scans : 512 scans nuclear magnetic resonance pulse sequence : udeft Spectral Width : 236.636865340793 number of data points : 13 points relaxation time measurement : 4 seconds

Data-Source Molecule ID	Data-Source
36754675	eMolecules
5201201	PubChem
6047-47-8	ACToR
29817243	eMolecules
SCHEMBL10062339	SureChEMBL
The data in this table is sourced from UniChem at EBI.