Dataset

Limonene.noesy

Chemical Info

molecular Image
InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1
SMILES C=C(C)[C@H]1CC=C(C)CC1
InChI Key XMGQYMWWDOXHJM-JTQLQIEISA-N
Molecular Formula C10H16
Exact Mass 136.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s255.d1477
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1477
Version
Author Peter Spiteller
Maintainer
Language english
MetadataCreated 2024-04-22T16:13:00.684804
MetadataModified 2024-09-23T09:32:22.294110
MetadataPublished 2023-12-24 21:57:47
Field Value
Measurement Technique n
Measurement Variables
NMR solvent : CDCl3

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

NMR spectrum by dimensionality : 2

NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001

Temperature : 298 K

magnetic field strength : 9.3935106991479 Tesla

number of scans : 4 scans

nuclear magnetic resonance pulse sequence : noesyetgp

Spectral Width : [5.00859632408819, 5.00008256171347]

number of data points : 4 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
C06099 KEGG Ligand
CHEMBL449062 ChEMBL
15382 ChEBI
486254 eMolecules
LMPR0102090013 LipidMaps
ZINC000000967513 ZINC
228726 Brenda
40131608 NMRShiftDB
D-LIMONENE clinicaltrials
DTXSID1020778 EPA CompTox Dashboard
59549 Brenda
CB9853935 ChemicalBook
DB08921 DrugBank
15382 Rhea
149159 Brenda
78699 Brenda
50377 Brenda
5882 Brenda
18691 Brenda
6927 Brenda
MTBLC15382 Metabolights
131543 Brenda
ZURRUC CCDC
J9.591E Nikkaji
HMDB0003375 Human Metabolome Database
SCHEMBL22013 SureChEMBL
440917 PubChem
9IR PDBe
PD013672 ProbesDrugs
15120000 PubChem: Thomson Pharma
15119999 PubChem: Thomson Pharma
GFD7C86Q1W FDA SRS
The data in this table is sourced from UniChem at EBI.