Dataset

26lii[19]

This dataset contains NMR spectra obtained for the sample -26lii date: 2025-03-13T16:58:06.000Z isFt: true name: 26lii/18 phc0: -239.92 phc1: 0 type: NMR Spectrum DECIM: 1664 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 3.75457845376695 isComplex: true probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 76 temperature: 298.1589 spectrumSize: 131072 baseFrequency: 400.15 fieldStrength: 9.398161044985478 numberOfScans: 128 pulseSequence: zg30 spectralWidth: 30.0366276301356 numberOfPoints: 9 relaxationTime: 0.1 acquisitionTime: 0.00033280000000005693 frequencyOffset: 2471.084000035262 originFrequency: 400.152471084 pulseStrength90: 25000 experimentNumber: 18 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-03-14T23:10:23.000Z isFt: true name: 26lii/19 phc0: -137.52 phc1: 0 type: NMR Spectrum DECIM: 800 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 27.604184958727778 isComplex: true probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 76 temperature: 298.1601 spectrumSize: 131072 baseFrequency: 100.61779753 fieldStrength: 9.396159066431597 numberOfScans: 1024 pulseSequence: zgpg30 spectralWidth: 248.43766462855 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.000180000000000554 frequencyOffset: 11066.604999996343 originFrequency: 100.628864135 pulseStrength90: 25000 experimentNumber: 19 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C12H16BrNO4S/c1-12(2,3)18-11(15)14(4)19(16,17)10-7-5-9(13)6-8-10/h5-8H,1-4H3
SMILES CN(C(=O)OC(C)(C)C)S(=O)(=O)C1=CC=C(Br)C=C1
InChI Key QIHRJZPOHJFDOY-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p105.s1081.d4800
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D4800
Version
Author
Maintainer
Language english
MetadataPublished
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 : Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP)

Temperature : 298.1601 K

magnetic field strength : 9.396159066431597 Tesla

number of scans : 1024 scans

nuclear magnetic resonance pulse sequence : zgpg30

Spectral Width : 248.43766462855

number of data points : 10 points

relaxation time measurement : 1 seconds

Data-Source Molecule ID Data-Source
SCHEMBL1858049 SureChEMBL
67188669 PubChem
The data in this table is sourced from UniChem at EBI.