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/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/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/NRFKZFFVTGGEQF-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-03-02T03:10:32.404715
MetadataModified 2025-03-02T03:10:32.404722
MetadataPublished 2025-02-28
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 512

Title : CCP-3825

Date : 20250214

Start time : 19.28 h

Instrument : spect

Label : CCP-3669

ID : 344562

Solvent : DMSO

Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 512

Title : CCP-3825

Date : 20250214

Start time : 9.15 h

Instrument : spect

Label : CCP-3669

ID : 344562

Solvent : chloroform-D1 (CDCl3)

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.