Dataset

485-35-8.hmqc

Chemical Info

InChI	InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2
SMILES	O=C1C=CC=C2C3CNCC(C3)CN21
InChI Key	ANJTVLIZGCUXLD-UHFFFAOYSA-N
Molecular Formula	C11H14N2O
Exact Mass	190.240 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p10.s68.d382
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D382
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:38:37.976190
MetadataModified	2025-02-03T16:11:02.037360
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	heteronuclear multiple quantum coherence
Measurement Variables	NMR solvent : CD2Cl2 acquisition nucleus : 1H , 15N NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H/31P/D-BB Z-GRD Z8704/0003 Temperature : 293 K irradiation frequency : 600.2 MHz , 60.817738 MHz magnetic field strength : 14.096654402599738 Tesla number of scans : 64 scans nuclear magnetic resonance pulse sequence : hmqcgpqf Spectral Width : 7.69444540779813 , 250 number of data points : [2048, 256] points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
MCULE-9751273485	Mcule
MTBLC111178	Metabolights
535960	eMolecules
PD055304	ProbesDrugs
22407	PubChem
15219839	PubChem: Thomson Pharma
485-35-8	ACToR
15191-27-2	ACToR
SCHEMBL472026	SureChEMBL
LSM-22634	LINCS
60025683	NMRShiftDB
HMDB0242209	Human Metabolome Database
J364.523A	Nikkaji
50107863	BindingDB
DTXSID80274727	EPA CompTox Dashboard
111178	ChEBI
86311	BindingDB
C10763	KEGG Ligand
The data in this table is sourced from UniChem at EBI.