Dataset

Outreach_std_luteolin_05312024.1d

This dataset contains NMR spectra obtained for the sample -Outreach_std_luteolin_05312024 date: 2024-05-31T20:59:08.000Z isFt: false name: Outreach_std_luteolin_05312024/1 phc0: 83.4302 phc1: 7.928652 type: NMR FID DECIM: 4170.66666666667 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: null 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 digitalFilter: 67.9881591796875 fieldStrength: 7.045086051170646 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 1 relaxationTime: 1 acquisitionTime: 0 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

molecular Image
InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
SMILES O=C1C=C(C2=CC(O)=C(O)C=C2)OC2=CC(O)=CC(O)=C12
InChI Key IQPNAANSBPBGFQ-UHFFFAOYSA-N
Molecular Formula C15H10O6
Exact Mass 286.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s646.d3328
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3328
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:25:08.561484
MetadataModified 2025-02-03T16:25:08.561490
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 : 1 points

relaxation time measurement : 1 seconds

Data-Source Molecule ID Data-Source
LU2 PDBe
CB72747669 ChemicalBook
CB7282616 ChemicalBook
HMDB0005800 Human Metabolome Database
56860 Brenda
48908 Brenda
24333 Brenda
165115 Brenda
436 Brenda
MTBLC15864 Metabolights
DTXSID4074988 EPA CompTox Dashboard
LMPK12110006 LipidMaps
ZINC000018185774 ZINC
7459 BindingDB
10540 Brenda
DB15584 DrugBank
LUTEOLIN clinicaltrials
HY-N0162 MedChemExpress
CB71453798 ChemicalBook
5280445 PubChem
60015826 NMRShiftDB
PD010790 ProbesDrugs
KUX1ZNC9J2 FDA SRS
14897817 PubChem: Thomson Pharma
491-70-3 ACToR
Luteolin(Luteolol) Selleck
LSM-5229 LINCS
J1.554G Nikkaji
SCHEMBL20426 SureChEMBL
MCULE-6874646775 Mcule
OJEQUP CCDC
5215 Guide to Pharmacology
524934 eMolecules
CHEMBL151 ChEMBL
C01514 KEGG Ligand
15864 ChEBI
12015086 PubChem: Drugs of the Future
The data in this table is sourced from UniChem at EBI.