Dataset

140-67-0.hmbc

140-67-0

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

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