Dataset

Jena_2216-51-5_light.hsqc

Jena_2216-51-5_light

InChI	InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
SMILES	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O
InChI Key	NOOLISFMXDJSKH-KXUCPTDWSA-N
Molecular Formula	C10H20O
Exact Mass	156.260 g/mol

Data and Resources

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm BBO BB-1H/D Z-GRD Z8478/0071 Temperature : 298.1 K magnetic field strength : 14.096654402599738 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hsqcedetgp Spectral Width : [5.70064141487484, 90] number of data points : 26 points relaxation time measurement : 1.8 seconds

Data-Source Molecule ID	Data-Source
CB7390694	ChemicalBook
HMDB0003352	Human Metabolome Database
MTBLC15409	Metabolights
PA164776605	PharmGKB
levomenthol	DailyMed
15409	Rhea
DTXSID1020805	EPA CompTox Dashboard
484003	eMolecules
16666	PubChem
PD001064	ProbesDrugs
222803	Brenda
15819	Brenda
15219325	PubChem: Thomson Pharma
BZ1R15MTK7	FDA SRS
15146951	PubChem: Thomson Pharma
10439	Brenda
MCULE-9383663409	Mcule
SCHEMBL4613	SureChEMBL
MCULE-8181548788	Mcule
20182362	NMRShiftDB
LEVOMENTHOL	DailyMed
50318482	BindingDB
LEVOMENTHOL	rxnorm
NPO-11	clinicaltrials
BAVLOZ	CCDC
L-MENTHOL	clinicaltrials
MENTHOL	clinicaltrials
YS08XHA860	FDA SRS
J9.251G	Nikkaji
48347	Brenda
LEVOMENTHOL	clinicaltrials
934	DrugCentral
LMPR0102090001	LipidMaps
DTXSID1022180	EPA CompTox Dashboard
ZINC000001482164	ZINC
DB00825	DrugBank
C00400	KEGG Ligand
CHEMBL470670	ChEMBL
15409	ChEBI
2430	Guide to Pharmacology
The data in this table is sourced from UniChem at EBI.