Dataset

Cyclonerodiol[2]

This dataset contains NMR spectra obtained for the sample -Cyclonerodiol date: 2022-01-13T04:51:21.000Z isFt: true name: Cyclonerodiol/1 phc0: 67.69717 phc1: -2.065846 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.2327726732316 isComplex: true probeName: Z172720_0001 (PI HR-BBO400S1-BBF/H/D-5.0-Z SP FB) experiment: 1d groupDelay: 76 temperature: 297.9984 spectrumSize: 131072 baseFrequency: 400.15 fieldStrength: 9.398161044985478 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 20.4839952443808 numberOfPoints: 89 relaxationTime: 3 acquisitionTime: 0.0053679999999999995 frequencyOffset: 2470.9260000008726 originFrequency: 400.152470926 pulseStrength90: 32467.532467532466 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-01-13T10:39:51.000Z isFt: true name: Cyclonerodiol/2 phc0: -1.255526 phc1: -11.88204 type: NMR Spectrum DECIM: 840 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 5.633563388201572 isComplex: true probeName: Z172720_0001 (PI HR-BBO400S1-BBF/H/D-5.0-Z SP FB) experiment: 1d groupDelay: 76 temperature: 297.9977 spectrumSize: 131072 baseFrequency: 100.61779753 fieldStrength: 9.396159066431597 numberOfScans: 256 pulseSequence: zgpg30 spectralWidth: 236.609662304466 numberOfPoints: 43 relaxationTime: 2 acquisitionTime: 0.0008820000000000002 frequencyOffset: 10061.778999997274 originFrequency: 100.627859309 pulseStrength90: 27777.777777777777 experimentNumber: 2 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C15H28O2/c1-11(2)7-6-9-15(5,17)13-8-10-14(4,16)12(13)3/h7,12-13,16-17H,6,8-10H2,1-5H3/t12-,13+,14+,15+/m0/s1
SMILES CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@](C)(O)[C@H]1C
InChI Key ZBJPVPFEDGYYBD-GBJTYRQASA-N
Exact Mass 240.380 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p80.s700.d3454
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3454
Version
Author Brodie W. Bulcock, Rachel Chen, Ernest Lacey, Yit-Heng Chooi, and Gavin R. Flematti
Maintainer
Language english
MetadataPublished 2024-08-30T10:54:00.000000Z
Related Molecule
  • (1R,2S,3R)-3-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentan-1-ol
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : Z172720_0001 (PI HR-BBO400S1-BBF/H/D-5.0-Z SP FB)

    Temperature : 297.9977 K

    magnetic field strength : 9.396159066431597 Tesla

    number of scans : 256 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 236.609662304466

    number of data points : 43 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    31704756 eMolecules
    28834-06-2 ACToR
    60062986 NMRShiftDB
    131480086 PubChem: Thomson Pharma
    DTXSID80183022 EPA CompTox Dashboard
    MCULE-5624766739 Mcule
    J17.165D Nikkaji
    168840 PubChem
    The data in this table is sourced from UniChem at EBI.