Dataset

heteronuclear multiple bond coherence (HMBC)

Chemical Info

InChI	InChI=1S/C9H10O/c1-7-4-3-5-8(2)9(7)6-10/h3-6H,1-2H3
SMILES	O=Cc1c(C)cccc1C
InChI Key	QOJQBWSZHCKOLL-UHFFFAOYSA-N
Exact Mass	134.175 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/QOJQBWSZHCKOLL-UHFFFAOYSA-N/CHMO0000601
License URL
Source	https://www.chemotion-repository.net/inchikey/QOJQBWSZHCKOLL-UHFFFAOYSA-N/CHMO0000601
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:05:31.630948
MetadataModified	2024-09-23T09:21:14.897961
MetadataPublished	2023-12-14

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : CCP-3685 date : 20231214 starting time : 0.01 h instrument : spect label : CCP-3515 id : 287603 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
CB1347964	ChemicalBook
516283	eMolecules
1123-56-4	ACToR
14769368	PubChem: Thomson Pharma
SCHEMBL66979	SureChEMBL
DTXSID40342693	EPA CompTox Dashboard
235947	Brenda
ZINC000002582001	ZINC
J328.260K	Nikkaji
583841	PubChem
20040403	NMRShiftDB
The data in this table is sourced from UniChem at EBI.