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/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
SMILES ClCC(=O)CCl
InChI Key SUNMBRGCANLOEG-UHFFFAOYSA-N
Exact Mass 126.969 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SUNMBRGCANLOEG-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/SUNMBRGCANLOEG-UHFFFAOYSA-N/CHMO0001148
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:13:09.242205
MetadataModified 2024-09-23T09:22:37.862148
MetadataPublished 2024-04-09
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : CCP-3705

date : 20240219

starting time : 16.00 h

instrument : spect

label : CCP-3535

id : 293506

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
CHEMBL1231783 ChEMBL
CHM PDBe
DTXSID2021577 EPA CompTox Dashboard
156485 ChEBI
ZINC000001648213 ZINC
J1.590C Nikkaji
HMDB0244164 Human Metabolome Database
DCACON CCDC
15146581 PubChem: Thomson Pharma
534-07-6 ACToR
10793 PubChem
478315 eMolecules
CB3853746 ChemicalBook
47695 Brenda
UFH8559WS5 FDA SRS
10020692 NMRShiftDB
SCHEMBL30570 SureChEMBL
MCULE-2048636813 Mcule
The data in this table is sourced from UniChem at EBI.