Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H 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/1H/CDCl3/300
License URL
Source https://www.chemotion-repository.net/inchikey/RQNVIKXOOKXAJQ-UHFFFAOYSA-N/NMR/1H/CDCl3/300
Version
Author Tim Wezeman
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T00:05:17.069568
MetadataModified 2024-09-07T13:33:54.213500
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
502786 eMolecules
CHEMBL274056 ChEMBL
MTBLC28849 Metabolights
18156 Brenda
108485 Brenda
87359 Brenda
5918 Brenda
166651 Brenda
S9IX5I5C0K FDA SRS
CB8194974 ChemicalBook
50060898 BindingDB
ZINC000000901191 ZINC
DTXSID00197161 EPA CompTox Dashboard
HY-N7526 MedChemExpress
J12.362E Nikkaji
HMDB0255448 Human Metabolome Database
20050505 NMRShiftDB
28849 ChEBI
DHNAPH CCDC
15195312 PubChem: Thomson Pharma
10141 PubChem
PD119876 ProbesDrugs
475-38-7 ACToR
SCHEMBL149279 SureChEMBL
The data in this table is sourced from UniChem at EBI.