Dataset

Epicyclonerodiol Oxide[2]

This dataset contains NMR spectra obtained for the sample -Epicyclonerodiol Oxide date: 2022-01-14T06:50:44.000Z isFt: true name: Epicyclonerodiol Oxide/1 phc0: 69.26925 phc1: -6.549433 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: 0.20082348278804707 isComplex: true probeName: Z172720_0001 (PI HR-BBO400S1-BBF/H/D-5.0-Z SP FB) experiment: 1d groupDelay: 76 temperature: 297.998 spectrumSize: 131072 baseFrequency: 400.15 fieldStrength: 9.398161044985478 numberOfScans: 64 pulseSequence: zg30 spectralWidth: 20.4839952443808 numberOfPoints: 103 relaxationTime: 3 acquisitionTime: 0.006221999999999999 frequencyOffset: 2470.9260000008726 originFrequency: 400.152470926 pulseStrength90: 32467.532467532466 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-01-19T17:28:01.000Z isFt: true name: Epicyclonerodiol Oxide/2 phc0: -28.39994 phc1: 30.95964 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: 11.8304831152233 isComplex: true probeName: Z172720_0001 (PI HR-BBO400S1-BBF/H/D-5.0-Z SP FB) experiment: 1d groupDelay: 76 temperature: 297.4529 spectrumSize: 131072 baseFrequency: 100.61779753 fieldStrength: 9.396159066431597 numberOfScans: 1024 pulseSequence: zgpg30 spectralWidth: 236.609662304466 numberOfPoints: 21 relaxationTime: 2 acquisitionTime: 0.00042000000000000007 frequencyOffset: 10061.778999997274 originFrequency: 100.627859309 pulseStrength90: 27777.777777777777 experimentNumber: 2 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C15H28O3/c1-10-11(6-8-14(10,4)17)15(5)9-7-12(18-15)13(2,3)16/h10-12,16-17H,6-9H2,1-5H3/t10-,11+,12-,14+,15+/m0/s1
SMILES C[C@H]1[C@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)CC[C@@]1(C)O
InChI Key CTTSYRDQSMAGNT-SZWZKDINSA-N
Exact Mass 256.380 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p80.s702.d3458
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3458
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,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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 : 297.4529 K

    magnetic field strength : 9.396159066431597 Tesla

    number of scans : 1024 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 236.609662304466

    number of data points : 21 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    54753974 PubChem
    70092262 NMRShiftDB
    131480087 PubChem: Thomson Pharma
    ZINC000014951309 ZINC
    The data in this table is sourced from UniChem at EBI.