Dataset

140-67-0.hmbc

140-67-0

Chemical Info

molecular Image
InChI InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
SMILES C=CCC1=CC=C(OC)C=C1
InChI Key ZFMSMUAANRJZFM-UHFFFAOYSA-N
Molecular Formula C10H12O
Exact Mass 148.200 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p10.s66.d343
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D343
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T16:42:03.917563
MetadataModified 2024-09-23T09:35:16.569804
MetadataPublished 2022-10-28 13:30:58
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
NMR solvent : CDCl3

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

NMR spectrum by dimensionality : 2

NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003

Temperature : 297.9 K

magnetic field strength : 11.746350827011339 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : hmbcgplpndqf

Spectral Width : [6.40855637167558, 162.597044607601]

number of data points : [2048, 512] points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
CHEMBL470671 ChEMBL
C10452 KEGG Ligand
476230 eMolecules
MTBLC4867 Metabolights
8815 PubChem
HMDB0034121 Human Metabolome Database
77010 Brenda
32431 Brenda
CB8429687 ChemicalBook
VUXJOO CCDC
4867 ChEBI
ZINC000000967635 ZINC
HY-N5060 MedChemExpress
DTXSID0020575 EPA CompTox Dashboard
J5.794K Nikkaji
10008909 NMRShiftDB
PD000619 ProbesDrugs
9NIW07V3ET FDA SRS
50770-19-9 ACToR
15146818 PubChem: Thomson Pharma
SCHEMBL57204 SureChEMBL
140-67-0 ACToR
The data in this table is sourced from UniChem at EBI.