Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)\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/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/IMAKHNTVDGLIRY-UHFFFAOYSA-N/CHMO0001146
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:15:06.903633
MetadataModified 2024-09-23T09:25:35.361364
MetadataPublished 2024-07-17
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
temperature : 300.1 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : JBA-CCP-1023

date : 20240208

starting time : 3.48 h

instrument : spect

label : JBA-2

id : 118706

Solvent : chloroform-D1 (CDCl3)

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.