Dataset

NMR_Pulegone_Bruker-FID.hsqc

This dataset contains NMR spectra obtained for the sample NMR_Pulegone_Bruker-FID date: 2009-02-04.

Chemical Info

molecular Image
InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1
SMILES CC(C)=C1CC[C@@H](C)CC1=O
InChI Key NZGWDASTMWDZIW-MRVPVSSYSA-N
Molecular Formula C10H16O
Exact Mass 152.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p16.s272.d1590
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1590
Version
Author Agneta Prasse, Viola Munzert, Elena José, Klaus-Peter Zeller, Hans-Ullrich Siehl, Stefan Berger, Dieter Sicker
Maintainer
Language english
MetadataCreated 2024-04-22T16:25:49.765032
MetadataModified 2024-09-23T09:33:46.200114
MetadataPublished 2024-01-02 11:22:20
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H', '13C']

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 : 2 scans

nuclear magnetic resonance pulse sequence : hsqcedetgp

Spectral Width : [2.99365006655793, 60.0074318611782]

number of data points : 6 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
502632 eMolecules
C09893 KEGG Ligand
35596 ChEBI
442495 PubChem
14916152 PubChem: Thomson Pharma
PD085564 ProbesDrugs
4LF2673R3G FDA SRS
CB3448348 ChemicalBook
144314 Brenda
8701 Brenda
8370 Brenda
35596 Rhea
HMDB0035604 Human Metabolome Database
MTBLC35596 Metabolights
HY-N1500 MedChemExpress
PULEGONE rxnorm
DTXSID2025975 EPA CompTox Dashboard
MCULE-1921650357 Mcule
ZINC000005735752 ZINC
60000061 NMRShiftDB
LMPR0102090025 LipidMaps
J3.216F Nikkaji
MCULE-3385582028 Mcule
SCHEMBL38305 SureChEMBL
CHEMBL2924219 ChEMBL
MolPort-001-793-332 MolPort
The data in this table is sourced from UniChem at EBI.