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/C10H9NO3/c12-9(13)6-11-5-7-3-1-2-4-8(7)10(11)14/h1-4H,5-6H2,(H,12,13)
SMILES OC(=O)CN1Cc2c(C1=O)cccc2
InChI Key FPVHLXPCDHFPPN-UHFFFAOYSA-N
Molecular Formula C10H9NO3
Exact Mass 191.183 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FPVHLXPCDHFPPN-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/FPVHLXPCDHFPPN-UHFFFAOYSA-N/CHMO0000595
Version
Author Elena Foitzik
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:03:08.692739
MetadataModified 2025-01-29T15:56:56.276035
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 : X25295-DMSO

Date : 20241003

Start time : 23.51 h

Instrument : spect

Label : EF-1161

ID : 327581

Solvent : DMSO

Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : X25295-CDCl3

Date : 20241003

Start time : 4.13 h

Instrument : spect

Label : EF-1161

ID : 327581

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
CB2270740 ChemicalBook
DTXSID10354384 EPA CompTox Dashboard
ZINC000000253695 ZINC
SCHEMBL311850 SureChEMBL
MCULE-2296148847 Mcule
771115 PubChem
1013042 eMolecules
The data in this table is sourced from UniChem at EBI.