Dataset

Genistein annotated NMR 400 MHz DMSOd6 data.2d

NMR data for Genistein 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/Q60UKK, 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.s223.d1263
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1263
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T16:03:59.416291
MetadataModified 2024-09-23T09:31:28.911508
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 : 5120 points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
ZINC000003871576 ZINC
APIGENIN rxnorm
LMPK12110005 LipidMaps
DTXSID6022391 EPA CompTox Dashboard
HY-N1201 MedChemExpress
48200 Brenda
MTBLC18388 Metabolights
56859 Brenda
515 Brenda
9939 Brenda
15568 Brenda
HMDB0002124 Human Metabolome Database
CB1384541 ChemicalBook
223510 Brenda
7458 BindingDB
48201 Brenda
MCULE-6141069907 Mcule
4136 Guide to Pharmacology
J6.601J Nikkaji
JINJEZ CCDC
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
DB07352 DrugBank
AGI PDBe
CHEMBL28 ChEMBL
C01477 KEGG Ligand
18388 ChEBI
56310575 PubChem: Drugs of the Future
478202 eMolecules
The data in this table is sourced from UniChem at EBI.