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

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.