Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)\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/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/IMAKHNTVDGLIRY-UHFFFAOYSA-N/CHMO0001148
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:15:09.073446
MetadataModified 2024-09-23T09:25:35.673034
MetadataPublished 2024-07-17
Field Value
Measurement Technique 1H–13C heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : JBA-CCP-1023

date : 20240208

starting time : 4.17 h

instrument : spect

label : JBA-2

id : 118706

Solvent : chloroform-D1 (CDCl3)

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