Dataset

SI_Outreach_4_4A_graprefruit_peels_05312024.1d

This dataset contains NMR spectra obtained for the sample -SI_Outreach_4_4A_graprefruit_peels_05312024 date: 2024-05-31T22:24:37.000Z isFt: true name: SI_Outreach_4_4A_graprefruit_peels_05312024/1 phc0: -20.88073 phc1: 23.12134 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 4.998669471131275 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1487 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.00020000000000017524 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

molecular Image
InChI InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
SMILES CC(C)=CCC/C(C)=C/COC1=C2C=COC2=CC2=C1C=CC(=O)O2
InChI Key DBMJZOMNXBSRED-OQLLNIDSSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s677.d3385
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3385
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:24:48.709455
MetadataModified 2025-02-03T16:24:48.709461
MetadataPublished 2024-08-02 19:43:39
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : 1H

NMR spectrum by dimensionality : 1

NMR probe : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z)

Temperature : 298.1487 K

magnetic field strength : 11.746350827011339 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 19.9946778845251

number of data points : 5 points

relaxation time measurement : 1 seconds

Data-Source Molecule ID Data-Source
CHEMBL1078442 ChEMBL
ZINC000001658570 ZINC
TUSQOQ CCDC
J15.428H Nikkaji
50310823 BindingDB
70476 ChEBI
HY-N2194 MedChemExpress
5471349 PubChem
JMU611YFRB FDA SRS
SCHEMBL569529 SureChEMBL
MTBLC70476 Metabolights
CB2342865 ChemicalBook
HJJ PDBe
24460 Brenda
DTXSID50897528 EPA CompTox Dashboard
60064475 NMRShiftDB
14802266 PubChem: Thomson Pharma
7380-40-7 ACToR
PD060933 ProbesDrugs
474779 eMolecules
The data in this table is sourced from UniChem at EBI.