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
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.