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)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
SMILES O=C1C(C2=CC=C(O)C=C2)=COC2=CC(O)=CC(O)=C12
InChI Key TZBJGXHYKVUXJN-UHFFFAOYSA-N
Molecular Formula C15H10O5
Exact Mass 270.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s223.d1258
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1258
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T15:29:17.383426
MetadataModified 2025-02-03T15:00:13.223160
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 2d
Measurement Variables
NMR solvent : DMSO-D6

acquisition nucleus : 1H , 13C

NMR spectrum by dimensionality : 2

NMR probe : 2774

Temperature : 298.15 K

irradiation frequency : 399.79256015247455 MHz , 100.54933803934405 MHz

magnetic field strength : 9.389766 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : hsqc_dec_en.jxp

Spectral Width : 13.761894815973884 , 170.1050644511075

number of data points : 4096 points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
28088 ChEBI
GEN PDBe
49684188 PubChem: Drugs of the Future
C06563 KEGG Ligand
DB01645 DrugBank
CHEMBL44 ChEMBL
2826 Guide to Pharmacology
229472 Brenda
GENISTEIN rxnorm
GENISTEIN clinicaltrials
GENIST CCDC
J39.883G Nikkaji
BIO-300 clinicaltrials
HY-14596 MedChemExpress
43512 Brenda
LMPK12050218 LipidMaps
DTXSID5022308 EPA CompTox Dashboard
377 Brenda
229473 Brenda
19459 BindingDB
5280961 PubChem
60023796 NMRShiftDB
PD002146 ProbesDrugs
genestein Atlas
genistein Atlas
15197341 PubChem: Thomson Pharma
LSM-5549 LINCS
446-72-0 ACToR
SCHEMBL19166 SureChEMBL
Genistein Selleck
DH2M523P0H FDA SRS
532754 eMolecules
27105 Brenda
CB6163787 ChemicalBook
56864 Brenda
PA165109660 PharmGKB
HMDB0003217 Human Metabolome Database
164054 Brenda
MTBLC28088 Metabolights
ZINC000018825330 ZINC
MCULE-4857649752 Mcule
The data in this table is sourced from UniChem at EBI.