Dataset

-Thujone.apt

Chemical Info

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

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p42.s258.d1499
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1499
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T16:10:18.875093
MetadataModified	2024-09-23T09:32:05.688817
MetadataPublished	2023-12-24 21:57:47

Field	Value
Measurement Technique	a
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 Temperature : 300 K magnetic field strength : 16.440636731038314 Tesla number of scans : 64 scans nuclear magnetic resonance pulse sequence : aptsp.ber Spectral Width : 240.655048240644 number of data points : 23 points relaxation time measurement : 2 seconds

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