Dataset

SI_Outreach_std_luteolin_05312024.1d

This dataset contains NMR spectra obtained for the sample -SI_Outreach_std_luteolin_05312024 date: 2024-05-31T20:59:08.000Z isFt: true name: SI_Outreach_std_luteolin_05312024/1 phc0: 10.35231 phc1: 15.33185 type: NMR Spectrum DECIM: 4170.66666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 3.996645947846275 isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: 1d groupDelay: 67.9881591796875 temperature: 298.1478 spectrumSize: 65536 baseFrequency: 299.962 fieldStrength: 7.045086051170646 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.0004170666666666666 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

molecular Image
InChI InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
SMILES CCOC(C)=O
InChI Key XEKOWRVHYACXOJ-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s666.d3374
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3374
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:24:38.767729
MetadataModified 2025-02-03T16:24:38.767736
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 : Z826801_0005 (PA SEI 300S1 H-C-D-05 Z)

Temperature : 298.1478 K

magnetic field strength : 7.045086051170646 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 15.9865837913851

number of data points : 5 points

relaxation time measurement : 1 seconds

Data-Source Molecule ID Data-Source
8857 PubChem
76845O8NMZ FDA SRS
15296932 PubChem: Thomson Pharma
141-78-6 ACToR
477309 eMolecules
10008694 NMRShiftDB
MCULE-6628539781 Mcule
SCHEMBL155 SureChEMBL
J3.639.860D Nikkaji
27750 Rhea
ethyl acetate DailyMed
ZINC000000895412 ZINC
MTBLC27750 Metabolights
2738 Brenda
96071 Brenda
HMDB0031217 Human Metabolome Database
CB7255315 ChemicalBook
27750 ChEBI
C00849 KEGG Ligand
EEE PDBe
CHEMBL14152 ChEMBL
ETHYL ACETATE clinicaltrials
DTXSID1022001 EPA CompTox Dashboard
ETHYL ACETATE DailyMed
50128823 BindingDB
ETHYL ACETATE rxnorm
J2.952A Nikkaji
The data in this table is sourced from UniChem at EBI.