Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H4ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H
SMILES ClC(=O)c1ccc(cc1)C(F)(F)F
InChI Key OXZYBOLWRXENKT-UHFFFAOYSA-N
Exact Mass 208.565 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OXZYBOLWRXENKT-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/OXZYBOLWRXENKT-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:00:06.076992
MetadataModified 2024-09-23T09:20:21.683429
MetadataPublished 2023-11-22
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : CCP-2163

date : 20231121

starting time : 20.48 h

instrument : spect

label : CCP-2045

id : 139283

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
20209392 NMRShiftDB
67607 PubChem
14969229 PubChem: Thomson Pharma
SCHEMBL68177 SureChEMBL
491744 eMolecules
329-15-7 ACToR
CB9762316 ChemicalBook
MolPort-000-159-004 MolPort
MCULE-6622482534 Mcule
DTXSID6059817 EPA CompTox Dashboard
J193.755C Nikkaji
ZINC000001847577 ZINC
The data in this table is sourced from UniChem at EBI.