Dataset

alpha_Thujone[6]

This dataset contains NMR spectra obtained for the sample containing alpha_Thujone

Chemical Information

molecular Image

InChI	InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1
SMILES	CC(C)[C@]12CC(=O)[C@@H](C)[C@H]1C2
InChI Key	USMNOWBWPHYOEA-XKSSXDPKSA-N
Molecular Formula	C10H16O
Exact Mass	152.230 g/mol

Data and Resources

alpha_Thujone[6]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p42.s1321.d5821
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D5821
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataPublished	2025-08-31T17:42:30.000000Z
Related Molecule

Field	Value
Measurement Technique
Measurement Variables	NMR solvent : acquisition nucleus : NMR spectrum by dimensionality : NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : Spectral Width : number of data points : points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
50045	ChEBI
CHEMBL3277898	ChEMBL
J22.151A	Nikkaji
ZINC000001081121	ZINC
LMPR0102120039	LipidMaps
DTXSID7057575	EPA CompTox Dashboard
40265323	NMRShiftDB
HMDB0036113	Human Metabolome Database
MTBLC50045	Metabolights
91456	PubChem
SCHEMBL337540	SureChEMBL
14772322	PubChem: Thomson Pharma
16178448	PubChem: Thomson Pharma
8ZI5R3T54Q	FDA SRS
30079529	eMolecules
The data in this table is sourced from UniChem at EBI.