Dataset

485-35-8.hmbc

485-35-8

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p10.s68.d388
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D388
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T16:38:21.097816
MetadataModified 2024-09-16T12:28:17.371095
MetadataPublished
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
NMR solvent : CD2Cl2

acquisition nucleus : ['1H', '13C']

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

NMR spectrum by dimensionality : 2

NMR probe : 5 mm TBI 1H/31P/D-BB Z-GRD Z8704/0003

Temperature : 292.8 K

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.