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/C8H7NO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
SMILES Nc1cc(cc(c1)C(=O)O)C(=O)O
InChI Key KBZFDRWPMZESDI-UHFFFAOYSA-N
Exact Mass 181.145 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KBZFDRWPMZESDI-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/KBZFDRWPMZESDI-UHFFFAOYSA-N/CHMO0000593
Version
Author Alex Johnson
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:27:53.174335
MetadataModified 2024-09-23T09:26:11.954140
MetadataPublished 2024-08-08
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 298.0 K

PULPROG : zg30

number of scans : 8 scans

title : AJ_99-31-0_DMSO

date : 20240715

starting time : 21.16 h

instrument : spect

label : ACJ-54

id : 118723

Solvent : DMSO

Data-Source Molecule ID Data-Source
ZINC000002504354 ZINC
97655 Brenda
DTXSID7059193 EPA CompTox Dashboard
CB4689650 ChemicalBook
SCHEMBL223304 SureChEMBL
14772753 PubChem: Thomson Pharma
99-31-0 ACToR
66833 PubChem
DAKWAP CCDC
J27.656A Nikkaji
486534 eMolecules
MCULE-5109916752 Mcule
The data in this table is sourced from UniChem at EBI.