Dataset

-Thujone.cosy

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.d1492
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1492
Version
Author Peter Spiteller
Maintainer
Language english
MetadataCreated 2024-04-22T15:47:43.237625
MetadataModified 2024-09-23T09:29:29.001404
MetadataPublished 2023-12-24 21:57:47
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H', '1H']

NMR spectrum by dimensionality : 2

NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

Temperature : 300 K

magnetic field strength : 16.44413958677142 Tesla

number of scans : 4 scans

nuclear magnetic resonance pulse sequence : cosydfetgp.1

Spectral Width : [3.43332541379168, 3.43208788210343]

number of data points : 7 points

relaxation time measurement : 3 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.