Dataset

heteronuclear multiple bond coherence (HMBC)

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

Chemical Info

molecular Image
InChI InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3
SMILES O=Cc1c(C)cc(cc1C)C
InChI Key HIKRJHFHGKZKRI-UHFFFAOYSA-N
Exact Mass 148.202 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HIKRJHFHGKZKRI-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/HIKRJHFHGKZKRI-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:11:58.871558
MetadataModified 2024-09-23T09:21:17.372858
MetadataPublished 2023-12-15
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : CCP-3687

date : 20231214

starting time : 4.45 h

instrument : spect

label : CCP-3517

id : 287605

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
10254 PubChem
4W00MG84DR FDA SRS
CB1279973 ChemicalBook
HMDB0032016 Human Metabolome Database
MCULE-1095029386 Mcule
20044497 NMRShiftDB
CHEMBL3560744 ChEMBL
DTXSID5052125 EPA CompTox Dashboard
ZINC000001651948 ZINC
HY-W017469 MedChemExpress
MESPCL CCDC
J113.341A Nikkaji
15219202 PubChem: Thomson Pharma
525984 eMolecules
SCHEMBL79252 SureChEMBL
487-68-3 ACToR
195893 ChEBI
PD158346 ProbesDrugs
The data in this table is sourced from UniChem at EBI.