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/C9H9FO3/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,13H,1H3,(H,11,12)
SMILES OC(=O)C(c1ccc(cc1)F)(O)C
InChI Key ZZCVUIWOTANGSM-UHFFFAOYSA-N
Molecular Formula C9H9FO3
Exact Mass 184.164 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZZCVUIWOTANGSM-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/ZZCVUIWOTANGSM-UHFFFAOYSA-N/CHMO0000595
Version
Author Elena Foitzik
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:03:27.018016
MetadataModified 2025-01-29T15:57:14.955288
MetadataPublished 2024-10-08
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : X25294-DMSO

Date : 20241003

Start time : 21.09 h

Instrument : spect

Label : EF-1160

ID : 327580

Solvent : DMSO

Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : X25294-CDCl3

Date : 20241003

Start time : 3.10 h

Instrument : spect

Label : EF-1160

ID : 327580

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
SCHEMBL2769055 SureChEMBL
15438025 PubChem: Thomson Pharma
CB02105721 ChemicalBook
DTXSID40439557 EPA CompTox Dashboard
10419861 PubChem
The data in this table is sourced from UniChem at EBI.