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/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3
SMILES CCCCCC=C
InChI Key ZGEGCLOFRBLKSE-UHFFFAOYSA-N
Exact Mass 98.186 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZGEGCLOFRBLKSE-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/ZGEGCLOFRBLKSE-UHFFFAOYSA-N/CHMO0001146
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:23:26.147671
MetadataModified 2024-09-23T09:25:58.915546
MetadataPublished 2024-08-07
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-1-Hepten

date : 20240719

starting time : 1.17 h

instrument : spect

label : CCP-3577

id : 317558

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
MolPort-001-756-619 MolPort
SCHEMBL22178 SureChEMBL
11610 PubChem
O748KJ11V7 FDA SRS
MCULE-5868303078 Mcule
164404 Brenda
CB7378609 ChemicalBook
175074 Brenda
492952 eMolecules
15170442 PubChem: Thomson Pharma
592-76-7 ACToR
60019438 NMRShiftDB
186747 ChEBI
68526-53-4 ACToR
ZINC000001699515 ZINC
LMFA11000319 LipidMaps
J6.763F Nikkaji
DTXSID2060466 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.