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