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/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/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/XXMIOPMDWAUFGU-UHFFFAOYSA-N/CHMO0001146
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:22:01.382482
MetadataModified 2024-09-23T09:25:51.864519
MetadataPublished 2024-08-07
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
temperature : 300.2 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : JBA-CCP-3742

date : 20240604

starting time : 1.23 h

instrument : spect

label : JBA-12

id : 119369

Solvent : chloroform-D1 (CDCl3)

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