Dataset

485-35-8.hmbc

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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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p10.s68.d373
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D373
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:06:04.505945
MetadataModified	2024-09-23T09:31:41.484257
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : CD2Cl2 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H/31P/D-BB Z-GRD Z8704/0003 Temperature : 292.8 K magnetic field strength : 14.096654402599738 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : hmbcgplpndqf Spectral Width : [7.69444540779813, 180] number of data points : [2048, 512] points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
111178	ChEBI
86311	BindingDB
DTXSID80274727	EPA CompTox Dashboard
MolPort-000-163-367	MolPort
J364.523A	Nikkaji
HMDB0242209	Human Metabolome Database
MCULE-9751273485	Mcule
50107863	BindingDB
535960	eMolecules
C10763	KEGG Ligand
60025683	NMRShiftDB
PD055304	ProbesDrugs
SCHEMBL472026	SureChEMBL
22407	PubChem
15191-27-2	ACToR
485-35-8	ACToR
15219839	PubChem: Thomson Pharma
LSM-22634	LINCS
MTBLC111178	Metabolights
The data in this table is sourced from UniChem at EBI.