Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

Chemical Info

InChI	InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3
SMILES	CC(=O)c1ccccc1O
InChI Key	JECYUBVRTQDVAT-UHFFFAOYSA-N
Exact Mass	136.148 g/mol

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/JECYUBVRTQDVAT-UHFFFAOYSA-N/CHMO0001148
License URL
Source	https://www.chemotion-repository.net/inchikey/JECYUBVRTQDVAT-UHFFFAOYSA-N/CHMO0001148
Version
Author	Grace Hunt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:24:17.329100
MetadataModified	2024-09-23T09:26:01.435540
MetadataPublished	2024-08-07

Field	Value
Measurement Technique	1H–13C heteronuclear multiple bond coherence
Measurement Variables	temperature : 298.0 K PULPROG : hmbcetgpl3nd number of scans : 4 scans title : GH_118-93-4_CDCl3_full date : 20240620 starting time : 2.12 h instrument : AVIII300 label : GEH-23 id : 118075 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
519084	eMolecules
14867292	PubChem: Thomson Pharma
PD087971	ProbesDrugs
3E533Z76W0	FDA SRS
118-93-4	ACToR
MCULE-6901537094	Mcule
CHEMBL3187012	ChEMBL
8375	PubChem
J5.308B	Nikkaji
10008796	NMRShiftDB
2'-HYDROXYACETOPHENONE	rxnorm
HY-Y1426	MedChemExpress
DTXSID7040285	EPA CompTox Dashboard
145716	ChEBI
ZINC000001699884	ZINC
75842	Brenda
CB5421761	ChemicalBook
50140214	BindingDB
CB8421762	ChemicalBook
HMDB0032568	Human Metabolome Database
SCHEMBL40865	SureChEMBL
The data in this table is sourced from UniChem at EBI.