Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3
SMILES CCCC#C
InChI Key IBXNCJKFFQIKKY-UHFFFAOYSA-N
Exact Mass 68.117 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IBXNCJKFFQIKKY-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/IBXNCJKFFQIKKY-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:01:18.891113
MetadataModified 2024-09-23T09:21:06.032525
MetadataPublished 2023-12-01
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : SG-CCP-3669

date : 20231128

starting time : 3.34 h

instrument : spect

label : CCP-3499

id : 285730

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
12309 PubChem
15321013 PubChem: Thomson Pharma
627-19-0 ACToR
492475 eMolecules
10005629 NMRShiftDB
SCHEMBL56198 SureChEMBL
CB9414651 ChemicalBook
J43.570H Nikkaji
ZINC000002031638 ZINC
DTXSID7060835 EPA CompTox Dashboard
CHEMBL16262 ChEMBL
The data in this table is sourced from UniChem at EBI.