Dataset

20160704_WHE227183-DISTILLED.MP300[PROTON_01.fid]

This dataset contains NMR spectra obtained for the sample -20160704_WHE227183-DISTILLED.MP300 name: PROTON_01.fid phc0: 104.145731388 isFid: true nucleus: 1H solvent: cdcl3 dimension: 1 isComplex: true temperature: 26 baseFrequency: 300.146190892 spectralWidth: 16.002448517057026 numberOfPoints: 8192 frequencyOffset: 1800.8779999831859 originFrequency: 300.14799177

Chemical Information

molecular Image
InChI InChI=1S/C12H18O/c1-9-4-3-5-10-8-11(13)6-7-12(9,10)2/h8-9H,3-7H2,1-2H3/t9-,12+/m0/s1
SMILES C[C@H]1CCCC2=CC(=O)CC[C@@]21C
InChI Key ISBAIEHOYPJLFM-JOYOIKCWSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p117.s1215.d5212
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source //nmrxiv.org/D5212
Version
Author
Maintainer
Language english
MetadataPublished 2025-06-05 13:49:37
Related Molecule
  • (4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : cdcl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : 26 K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence :

    Spectral Width : 16.002448517057026

    number of data points : 8192 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    15947188 PubChem: Thomson Pharma
    16032891 PubChem: Thomson Pharma
    DTXSID00447613 EPA CompTox Dashboard
    J898.484K Nikkaji
    10899239 PubChem
    The data in this table is sourced from UniChem at EBI.