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/C8H7IO3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3
SMILES CO[I]1OC(=O)c2c1cccc2
InChI Key LUERUKOXOOMVNM-UHFFFAOYSA-N
Exact Mass 278.044 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LUERUKOXOOMVNM-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/LUERUKOXOOMVNM-UHFFFAOYSA-N/CHMO0000593
Version
Author Tilman Hans Köhler
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:37:21.647413
MetadataModified 2024-09-23T09:24:04.468392
MetadataPublished 2024-05-21
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 298.0 K

PULPROG : zg30

number of scans : 16 scans

title : Jan19-2024

date : 20240119

starting time : 16.42 h

instrument : Avance NEO

label : KT-667

id : 291534

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
36096094 eMolecules
13741469 PubChem
SCHEMBL12211388 SureChEMBL
J2.478.627G Nikkaji
MXBIOX CCDC
The data in this table is sourced from UniChem at EBI.