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/C5H8O3/c1-4(3-6)5(7)8-2/h6H,1,3H2,2H3
SMILES COC(=O)C(=C)CO
InChI Key RFUCOAQWQVDBEU-UHFFFAOYSA-N
Molecular Formula C5H8O3
Exact Mass 116.115 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RFUCOAQWQVDBEU-UHFFFAOYSA-N/NMR/13C/CDCl3/125.1
License URL
Source https://www.chemotion-repository.net/inchikey/RFUCOAQWQVDBEU-UHFFFAOYSA-N/NMR/13C/CDCl3/125.1
Version
Author Steven Susanto
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T22:19:30.634352
MetadataModified 2024-09-07T14:13:21.019122
MetadataPublished 2016-04-05
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1256639 ChEMBL
J910.588C Nikkaji
11815329 PubChem
23W PDBe
SCHEMBL36299 SureChEMBL
20230381 NMRShiftDB
16930592 PubChem: Thomson Pharma
DTXSID20473358 EPA CompTox Dashboard
CB81513585 ChemicalBook
ZINC000036455542 ZINC
The data in this table is sourced from UniChem at EBI.