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/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+
SMILES COc1cc(/C=C/C(=O)O)ccc1OC(=O)C
InChI Key IHKNVZISLLDMOR-GQCTYLIASA-N
Molecular Formula C12H12O5
Exact Mass 236.221 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IHKNVZISLLDMOR-GQCTYLIASA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/IHKNVZISLLDMOR-GQCTYLIASA-N/CHMO0000595
Version
Author Georg Manolikakes
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:10:03.831150
MetadataModified 2025-01-29T16:03:32.476711
MetadataPublished 2024-10-15
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL111271 SureChEMBL
5354677 PubChem
15415668 PubChem: Thomson Pharma
2596-47-6 ACToR
70072511 NMRShiftDB
839011 eMolecules
CHEMBL33539 ChEMBL
J1.190.993K Nikkaji
CB9434879 ChemicalBook
86582 ChEBI
GEYPIJ CCDC
J308.133H Nikkaji
ZINC000000156089 ZINC
The data in this table is sourced from UniChem at EBI.