Dataset

Kaempferol annotated NMR 400 MHz DMSOd6 data.2d

NMR data for 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/B4IHJ7, Harvard Dataverse, V1

Chemical Info

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

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s216.d1178
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1178
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T17:03:12.186186
MetadataModified 2024-09-23T10:28:48.319070
MetadataPublished
Field Value
Measurement Technique 2d
Measurement Variables
NMR solvent : DMSO-D6

acquisition nucleus : ['1H', '13C']

number of data points : 4096 points

relaxation time measurement : 1.5 seconds

NMR spectrum by dimensionality : 2

NMR probe : 2774

Temperature : 299.15 K

magnetic field strength : 9.389766 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : hmbc_pfg.jxp

Spectral Width : [13.761894815973884, 250.19477286470737]

Data-Source Molecule ID Data-Source
408 Brenda
HMDB0005801 Human Metabolome Database
CB5223176 ChemicalBook
731P2LE49E FDA SRS
MCULE-8965218413 Mcule
MTBLC28499 Metabolights
62438 Brenda
35794 Brenda
7628 Brenda
LSM-5304 LINCS
520-18-3 ACToR
14751111 PubChem: Thomson Pharma
5280863 PubChem
Kaempferol Selleck
PD000231 ProbesDrugs
524531 eMolecules
SCHEMBL18817 SureChEMBL
J1.575J Nikkaji
ZINC000003869768 ZINC
LMPK12110003 LipidMaps
43511 Brenda
DTXSID7020768 EPA CompTox Dashboard
243651 Brenda
HY-14590 MedChemExpress
60005037 NMRShiftDB
11052 Guide to Pharmacology
7462 BindingDB
EJEPOA CCDC
DB01852 DrugBank
56310599 PubChem: Drugs of the Future
CHEMBL150 ChEMBL
KMP PDBe
28499 ChEBI
C05903 KEGG Ligand
The data in this table is sourced from UniChem at EBI.