Dataset

MC047_9.hsqc

MC047_9

Chemical Info

molecular Image
InChI InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
SMILES CCCCCC1=CC=CC(=O)O1
InChI Key MAUFTTLGOUBZNA-UHFFFAOYSA-N
Molecular Formula C10H14O2
Exact Mass 166.220 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p9.s49.d175
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D175
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T15:47:23.622924
MetadataModified 2024-09-23T09:29:25.649421
MetadataPublished 2022-10-28 13:22:44
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
NMR solvent : CDCl3

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

NMR spectrum by dimensionality : 2

NMR probe : 5 mm CPPBBO BB-1H/19F/D Z-GRD Z130037/0004

Temperature : 298.0006 K

magnetic field strength : 14.095010340939984 Tesla

number of scans : 4 scans

nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

Spectral Width : [12.0165706887958, 164.833782497567]

number of data points : 20 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
66729 ChEBI
DTXSID0047589 EPA CompTox Dashboard
ZINC000001663619 ZINC
MolPort-001-766-489 MolPort
J47.697H Nikkaji
MCULE-5618749422 Mcule
CHEMBL503899 ChEMBL
60061854 NMRShiftDB
596079 eMolecules
33960 PubChem
15147101 PubChem: Thomson Pharma
27593-23-3 ACToR
SCHEMBL968257 SureChEMBL
8JTW8HL4PJ FDA SRS
MTBLC66729 Metabolights
HMDB0031085 Human Metabolome Database
CB9282766 ChemicalBook
The data in this table is sourced from UniChem at EBI.