Dataset

Catechin annotated NMR 400 MHz DMSOd6 data.

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.d1120
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1120
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-05-15T09:51:52.318482
MetadataModified 2025-02-03T16:41:57.399896
MetadataPublished 2023-12-21 14:26:13
Field Value
No additional information available for this Dataset.
Data-Source Molecule ID Data-Source
SCHEMBL19741 SureChEMBL
20144325 NMRShiftDB
cianidanol DailyMed
DB14086 DrugBank
CB0428149 ChemicalBook
LSM-45741 LINCS
15600 Rhea
12489 Brenda
HMDB0002780 Human Metabolome Database
125926 Brenda
107792 Brenda
2453 Brenda
172016 Brenda
11219 Brenda
135214 Brenda
MTBLC15600 Metabolights
1935773 eMolecules
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
CHEMBL311498 ChEMBL
15600 ChEBI
12015669 PubChem: Drugs of the Future
C06562 KEGG Ligand
KXN PDBe
HY-N0898 MedChemExpress
1437 Brenda
5J4Y243W61 FDA SRS
CIANIDANOL clinicaltrials
CATECHIN clinicaltrials
CIANIDANOL DailyMed
225101 Brenda
CATECHIN rxnorm
237754 Brenda
23416 BindingDB
60836 BindingDB
LUXWOR CCDC
J9.391B Nikkaji
ZINC000000119983 ZINC
LMPK12020001 LipidMaps
629 DrugCentral
DTXSID3022322 EPA CompTox Dashboard
MCULE-1532117250 Mcule
The data in this table is sourced from UniChem at EBI.