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/C8H7FO/c1-6-4-7(5-10)2-3-8(6)9/h2-5H,1H3
SMILES O=Cc1ccc(c(c1)C)F
InChI Key NRFKZFFVTGGEQF-UHFFFAOYSA-N
Molecular Formula C8H7FO
Exact Mass 138.139 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NRFKZFFVTGGEQF-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/NRFKZFFVTGGEQF-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-03-02T03:10:28.241635
MetadataModified 2025-03-02T03:10:28.241642
MetadataPublished 2025-02-28
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : CCP-3825

date : 20250213

starting time : 18.00 h

instrument : spect

label : CCP-3669

id : 344562

Solvent : chloroform-D1 (CDCl3)

temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : CCP-3825

date : 20250213

starting time : 18.36 h

instrument : spect

label : CCP-3669

id : 344562

Solvent : DMSO

Data-Source Molecule ID Data-Source
516279 eMolecules
SCHEMBL336067 SureChEMBL
15686130 PubChem: Thomson Pharma
135427-08-6 ACToR
CB8334141 ChemicalBook
J2.987.711D Nikkaji
ZINC000000157240 ZINC
DTXSID90370547 EPA CompTox Dashboard
MCULE-7263102306 Mcule
20040734 NMRShiftDB
2734874 PubChem
The data in this table is sourced from UniChem at EBI.