Dataset

86-55-5.hmqc

Chemical Info

InChI	InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)
SMILES	O=C(O)C1=CC=CC2=CC=CC=C12
InChI Key	LNETULKMXZVUST-UHFFFAOYSA-N
Molecular Formula	C11H8O2
Exact Mass	172.180 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p10.s69.d394
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D394
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:38:23.890764
MetadataModified	2024-09-23T09:34:52.312344
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	heteronuclear multiple quantum coherence
Measurement Variables	NMR solvent : Acetone acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003 Temperature : 298 K magnetic field strength : 11.746350827011339 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hmqcgpqf Spectral Width : [8.99041878635161, 70.0034417999133] number of data points : [2048, 512] points relaxation time measurement : 3 seconds

Data-Source Molecule ID	Data-Source
C14091	KEGG Ligand
CHEMBL1160	ChEMBL
497100	eMolecules
1320-04-3	ACToR
86-55-5	ACToR
2NIV4O66BH	FDA SRS
PD057259	ProbesDrugs
6847	PubChem
J10.616J	Nikkaji
NAPOAC	CCDC
MCULE-5212855510	Mcule
10016011	NMRShiftDB
SCHEMBL17258	SureChEMBL
36466	ChEBI
178100	Brenda
13427	Brenda
14818449	PubChem: Thomson Pharma
CB6475509	ChemicalBook
218118	Brenda
153639	Brenda
MTBLC36466	Metabolights
149226	Brenda
DTXSID50861668	EPA CompTox Dashboard
ZINC000000084134	ZINC
CB72411151	ChemicalBook
The data in this table is sourced from UniChem at EBI.