Dataset

86-55-5.hmqc

86-55-5

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

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