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/C4H4O2/c1-3-4(5)6-2/h1H,2H3
SMILES COC(=O)C#C
InChI Key IMAKHNTVDGLIRY-UHFFFAOYSA-N
Exact Mass 84.073 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IMAKHNTVDGLIRY-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/IMAKHNTVDGLIRY-UHFFFAOYSA-N/CHMO0000595
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:14:57.355441
MetadataModified 2024-09-23T09:25:33.900492
MetadataPublished 2024-07-17
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : JBA-CCP-1023

Date : 20240208

Start time : 3.09 h

Instrument : spect

Label : JBA-2

ID : 118706

Solvent : chloroform-D1 (CDCl3)

Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : JBA-CCP-1023

Date : 20240208

Start time : 2.03 h

Instrument : spect

Label : JBA-2

ID : 118706

Solvent : DMSO

Data-Source Molecule ID Data-Source
922-67-8 ACToR
14769234 PubChem: Thomson Pharma
484374 eMolecules
10015903 NMRShiftDB
MolPort-000-146-149 MolPort
SCHEMBL534 SureChEMBL
13536 PubChem
T88NXO102K FDA SRS
CB3155439 ChemicalBook
CHEMBL4086262 ChEMBL
DTXSID60238923 EPA CompTox Dashboard
ZINC000001564788 ZINC
J87.385C Nikkaji
MCULE-5108326717 Mcule
The data in this table is sourced from UniChem at EBI.