Dataset

KHP.1d

This dataset contains NMR spectra obtained for the sample -KHP date: 2017-04-12T11:01:42.000Z isFt: true name: KHP/1 phc0: 103.458 phc1: -63.41236 type: NMR Spectrum DECIM: 6 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 10 nucleus: 13C reverse: false solvent: D2O dimension: 1 increment: 35.64497179426471 isComplex: true probeName: 5 mm PATXO 31P/13C/19F-1H/D Z-GRD Z132535/0001 experiment: 1d groupDelay: -1 temperature: 298.16 spectrumSize: 65536 baseFrequency: 75.467749 fieldStrength: 7.047530271949235 numberOfScans: 1024 pulseSequence: zgpg30 spectralWidth: 249.514802559853 numberOfPoints: 8 relaxationTime: 1 acquisitionTime: 0.0001858500000000005 frequencyOffset: 8301.000000003001 originFrequency: 75.47605 pulseStrength90: 25000 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2017-04-12T11:50:43.000Z isFt: true name: KHP/2 phc0: -69.4879 phc1: -8.764465 type: NMR Spectrum DECIM: 16 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 12 nucleus: 1H reverse: false solvent: D2O dimension: 1 increment: 2.4969071156920086 isComplex: true probeName: 5 mm PATXO 31P/13C/19F-1H/D Z-GRD Z132535/0001 experiment: 1d groupDelay: -1 temperature: 298.16 spectrumSize: 32768 baseFrequency: 300.13 fieldStrength: 7.049031799154046 numberOfScans: 128 pulseSequence: zg30 spectralWidth: 29.9628853883041 numberOfPoints: 13 relaxationTime: 0.1 acquisitionTime: 0.0006672000000000011 frequencyOffset: 1500.6500000254164 originFrequency: 300.13150065 pulseStrength90: 21739.130434782608 experimentNumber: 2 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

molecular Image
InChI InChI=1S/C8H6O4.K/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10)(H,11,12);/q;+1/p-1
SMILES O=C([O-])C1=CC=CC=C1C(=O)O.[K+]
InChI Key IWZKICVEHNUQTL-UHFFFAOYSA-M

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p72.s600.d3199
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3199
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:58:11.902877
MetadataModified 2025-02-03T16:58:11.902882
MetadataPublished 2024-06-24 10:59:48
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : D2O

acquisition nucleus : 1H

NMR spectrum by dimensionality : 1

NMR probe : 5 mm PATXO 31P/13C/19F-1H/D Z-GRD Z132535/0001

Temperature : 298.16 K

magnetic field strength : 7.049031799154046 Tesla

number of scans : 128 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 29.9628853883041

number of data points : 13 points

relaxation time measurement : 0.1 seconds

Data-Source Molecule ID Data-Source
MCULE-6292903963 Mcule
CHEMBL3187152 ChEMBL
J60.336H Nikkaji
DTXSID0042167 EPA CompTox Dashboard
60003399 NMRShiftDB
CB7193268 ChemicalBook
CB1132397 ChemicalBook
485970 eMolecules
GG9121M623 FDA SRS
115946273 PubChem: Thomson Pharma
877-24-7 ACToR
SCHEMBL183233 SureChEMBL
23676735 PubChem
21225612 PubChem
The data in this table is sourced from UniChem at EBI.