Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H
SMILES O=C1C=CC(=O)c2c1c(O)ccc2O
InChI Key RQNVIKXOOKXAJQ-UHFFFAOYSA-N
Molecular Formula C10H6O4
Exact Mass 190.152 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RQNVIKXOOKXAJQ-UHFFFAOYSA-N/NMR/13C/CDCl3/75
License URL
Source https://www.chemotion-repository.net/inchikey/RQNVIKXOOKXAJQ-UHFFFAOYSA-N/NMR/13C/CDCl3/75
Version
Author Tim Wezeman
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T00:05:12.051267
MetadataModified 2024-09-07T13:33:46.156197
MetadataPublished 2014-05-27
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
20050505 NMRShiftDB
28849 ChEBI
108485 Brenda
18156 Brenda
MTBLC28849 Metabolights
S9IX5I5C0K FDA SRS
166651 Brenda
5918 Brenda
87359 Brenda
502786 eMolecules
10141 PubChem
PD119876 ProbesDrugs
15195312 PubChem: Thomson Pharma
SCHEMBL149279 SureChEMBL
475-38-7 ACToR
CB8194974 ChemicalBook
HY-N7526 MedChemExpress
DTXSID00197161 EPA CompTox Dashboard
ZINC000000901191 ZINC
50060898 BindingDB
X7F PDBe
HMDB0255448 Human Metabolome Database
DHNAPH CCDC
J12.362E Nikkaji
CHEMBL274056 ChEMBL
The data in this table is sourced from UniChem at EBI.