Dataset

Apigenin annotated NMR 400MHz DMSOd6 data.2d

NMR data for Apiginenin Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC Spin parameters for 1H and chemical shifts of carbon Attributed 1H, 13C spectra

https://doi.org/10.7910/DVN/E5TGKA, Harvard Dataverse, V1

Chemical Info

molecular Image
InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
SMILES O=C1C=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C12
InChI Key KZNIFHPLKGYRTM-UHFFFAOYSA-N
Molecular Formula C15H10O5
Exact Mass 270.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s187.d830
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D830
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T16:54:32.770294
MetadataModified 2024-09-23T09:36:23.829858
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 2d
Measurement Variables
NMR solvent : DMSO-D6

acquisition nucleus : ['1H', '1H']

NMR spectrum by dimensionality : 2

NMR probe : 2774

Temperature : 298.15 K

magnetic field strength : 9.389766 Tesla

number of scans : 4 scans

nuclear magnetic resonance pulse sequence : cosy_pfg.jxp

Spectral Width : [13.761894815973884, 11.000800429903302]

number of data points : 1280 points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
48201 Brenda
CB1384541 ChemicalBook
7458 BindingDB
56859 Brenda
9939 Brenda
223510 Brenda
15568 Brenda
48200 Brenda
MTBLC18388 Metabolights
515 Brenda
HMDB0002124 Human Metabolome Database
5280443 PubChem
60018797 NMRShiftDB
PD002200 ProbesDrugs
7V515PI7F6 FDA SRS
LSM-5206 LINCS
14750506 PubChem: Thomson Pharma
520-36-5 ACToR
SCHEMBL19428 SureChEMBL
Apigenin Selleck
461015-54-3 ACToR
MCULE-6141069907 Mcule
478202 eMolecules
J6.601J Nikkaji
ZINC000003871576 ZINC
LMPK12110005 LipidMaps
DTXSID6022391 EPA CompTox Dashboard
HY-N1201 MedChemExpress
APIGENIN rxnorm
JINJEZ CCDC
4136 Guide to Pharmacology
DB07352 DrugBank
AGI PDBe
CHEMBL28 ChEMBL
C01477 KEGG Ligand
18388 ChEBI
56310575 PubChem: Drugs of the Future
The data in this table is sourced from UniChem at EBI.