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/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
SMILES OCCCCCCO
InChI Key XXMIOPMDWAUFGU-UHFFFAOYSA-N
Exact Mass 118.174 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XXMIOPMDWAUFGU-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/XXMIOPMDWAUFGU-UHFFFAOYSA-N/CHMO0001148
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:21:48.260596
MetadataModified 2024-09-23T09:25:51.060080
MetadataPublished 2024-08-07
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-3742

date : 20240604

starting time : 1.52 h

instrument : spect

label : JBA-12

id : 119369

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
MCULE-8817570517 Mcule
49110 Brenda
CB4160863 ChemicalBook
29252 Brenda
HEXANEDIOL rxnorm
ZINC000001555566 ZINC
DTXSID1027265 EPA CompTox Dashboard
PD008131 ProbesDrugs
15170579 PubChem: Thomson Pharma
140434-69-1 ACToR
629-11-8 ACToR
ZIA319275I FDA SRS
12374 PubChem
FECCOF CCDC
20097248 NMRShiftDB
43078 ChEBI
SCHEMBL15343 SureChEMBL
J6.886A Nikkaji
DB02210 DrugBank
CHEMBL458616 ChEMBL
HEZ PDBe
490866 eMolecules
The data in this table is sourced from UniChem at EBI.