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/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2
SMILES OCCCCCl
InChI Key HXHGULXINZUGJX-UHFFFAOYSA-N
Exact Mass 108.567 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HXHGULXINZUGJX-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/HXHGULXINZUGJX-UHFFFAOYSA-N/CHMO0001148
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:21:24.617837
MetadataModified 2024-09-23T09:25:49.264318
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-C621_1

date : 20240403

starting time : 14.42 h

instrument : spect

label : JBA-4

id : 119353

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
MCULE-3507644812 Mcule
87310 ChEBI
91667 Brenda
ZINC000001712476 ZINC
DTXSID2061301 EPA CompTox Dashboard
CB5100347 ChemicalBook
10016642 NMRShiftDB
MTBLC87310 Metabolights
43431 Brenda
928-51-8 ACToR
15194315 PubChem: Thomson Pharma
42EI3I5AY0 FDA SRS
13569 PubChem
J35.120B Nikkaji
HMDB0246381 Human Metabolome Database
CHEMBL2260957 ChEMBL
SCHEMBL1041 SureChEMBL
490942 eMolecules
The data in this table is sourced from UniChem at EBI.