Dataset

Catechin annotated NMR 400 MHz DMSOd6 data.2d

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.d1113
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1113
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T17:00:32.525642
MetadataModified 2024-09-23T09:36:55.444401
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

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