Dataset

22[1]

This dataset contains NMR spectra obtained for the sample -22 date: 2024-08-07T08:26:00.000Z isFt: false name: 22/1 phc0: 0 phc1: 0 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.3.0 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z151574_0207 (PI HR-BBO500S1-BBF/H/D-5.0-Z SP) experiment: 1d groupDelay: 76 temperature: 297.8045 spectrumSize: 65536 baseFrequency: 500.23 digitalFilter: 76 fieldStrength: 11.748699486525268 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 19.9906807876103 numberOfPoints: 1 relaxationTime: 1 acquisitionTime: 0 frequencyOffset: 3088.919999981954 originFrequency: 500.23308892 pulseStrength90: 31250 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-08-08T06:46:07.000Z isFt: false name: 22/2 phc0: 0 phc1: 0 type: NMR FID DECIM: 664 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.3.0 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z151574_0207 (PI HR-BBO500S1-BBF/H/D-5.0-Z SP) experiment: 1d groupDelay: 68 temperature: 298.8457 spectrumSize: 32768 baseFrequency: 125.782933546 digitalFilter: 68 fieldStrength: 11.74619680070243 numberOfScans: 1024 pulseSequence: zgpg30 spectralWidth: 239.440036350591 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 12578.294000007872 originFrequency: 125.79551184 pulseStrength90: 27777.777777777777 experimentNumber: 2 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

InChI	InChI=1S/C19H20O3/c1-14(2)13-17(20)22-19(16-11-7-4-8-12-16)18(21)15-9-5-3-6-10-15/h3-12,14,19H,13H2,1-2H3
SMILES	CC(C)CC(=O)OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1
InChI Key	AODSDOQURYTTQO-UHFFFAOYSA-N

Data and Resources

22[1]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p94.s839.d4133
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D4133
Version
Author	Schweitzer C, Schmidt R.
Maintainer
Language	english
MetadataPublished	2025-03-07T08:24:17.000000Z
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : Z151574_0207 (PI HR-BBO500S1-BBF/H/D-5.0-Z SP) Temperature : 297.8045 K magnetic field strength : 11.748699486525268 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 19.9906807876103 number of data points : 1 points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
71366399	PubChem
DTXSID80789760	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.