Dataset

Catechin annotated NMR 400 MHz DMSOd6 data.cosy

NMR data for Catechin 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/LTPMJH, Harvard Dataverse, V1

Chemical Info

molecular Image
InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
SMILES OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O)=C1
InChI Key PFTAWBLQPZVEMU-DZGCQCFKSA-N
Molecular Formula C15H14O6
Exact Mass 290.270 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s211.d1110
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1110
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T17:00:40.344920
MetadataModified 2024-09-23T09:36:55.721432
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
NMR solvent : DMSO-D6

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

NMR spectrum by dimensionality : 2

NMR probe :

Temperature : K

magnetic field strength : Tesla

number of scans : scans

nuclear magnetic resonance pulse sequence : cosy_pfg.jxp

Spectral Width :

number of data points : points

relaxation time measurement : seconds

Data-Source Molecule ID Data-Source
J9.391B Nikkaji
LUXWOR CCDC
20144325 NMRShiftDB
SCHEMBL19741 SureChEMBL
PD002153 ProbesDrugs
8R1V1STN48 FDA SRS
7295-85-4 ACToR
100786-01-4 ACToR
9064 PubChem
14873347 PubChem: Thomson Pharma
15270813 PubChem: Thomson Pharma
154-23-4 ACToR
12489 Brenda
HMDB0002780 Human Metabolome Database
125926 Brenda
107792 Brenda
2453 Brenda
172016 Brenda
11219 Brenda
135214 Brenda
MTBLC15600 Metabolights
MCULE-1532117250 Mcule
CB0428149 ChemicalBook
LSM-45741 LINCS
DB14086 DrugBank
cianidanol DailyMed
15600 Rhea
5J4Y243W61 FDA SRS
1437 Brenda
DTXSID3022322 EPA CompTox Dashboard
629 DrugCentral
LMPK12020001 LipidMaps
CATECHIN clinicaltrials
HY-N0898 MedChemExpress
CIANIDANOL clinicaltrials
CATECHIN rxnorm
237754 Brenda
CIANIDANOL DailyMed
225101 Brenda
60836 BindingDB
23416 BindingDB
ZINC000000119983 ZINC
15600 ChEBI
KXN PDBe
CHEMBL311498 ChEMBL
12015669 PubChem: Drugs of the Future
C06562 KEGG Ligand
1935773 eMolecules
The data in this table is sourced from UniChem at EBI.