Dataset

10-Cycloneren-3,5,7-triol.1d

This dataset contains NMR spectra obtained for the sample -10-Cycloneren-3,5,7-triol date: 2022-02-17T10:49:24.000Z isFt: true name: 10-Cycloneren-3,5,7-triol/1 phc0: -100.07 phc1: -6.189059 type: NMR Spectrum DECIM: 1664 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.12838197606359808 isComplex: true probeName: Z114607_0176 (PA BBO 600S3 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 76 temperature: 297.9989 spectrumSize: 65536 baseFrequency: 600.13 fieldStrength: 14.095010340939984 numberOfScans: 64 pulseSequence: zg30 spectralWidth: 20.0275882659213 numberOfPoints: 157 relaxationTime: 5 acquisitionTime: 0.00648959999999999 frequencyOffset: 3706.048000026385 originFrequency: 600.133706048 pulseStrength90: 27472.527472527472 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-02-17T21:57:54.000Z isFt: true name: 10-Cycloneren-3,5,7-triol/2 phc0: -121.5525 phc1: 84.94592 type: NMR Spectrum DECIM: 554.666666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 9.55690286245292 isComplex: true probeName: Z114607_0176 (PA BBO 600S3 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 67.9918823242188 temperature: 298.0019 spectrumSize: 32768 baseFrequency: 150.902808526 fieldStrength: 14.092007848400833 numberOfScans: 4800 pulseSequence: zgpg30 spectralWidth: 238.922571561323 numberOfPoints: 26 relaxationTime: 2 acquisitionTime: 0.00034666666666634266 frequencyOffset: 15089.569999986452 originFrequency: 150.917898096 pulseStrength90: 21739.130434782608 experimentNumber: 2 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C15H28O3/c1-10(2)7-6-8-14(4,17)13-11(3)15(5,18)9-12(13)16/h7,11-13,16-18H,6,8-9H2,1-5H3/t11-,12-,13-,14+,15+/m0/s1
SMILES CC(C)=CCC[C@@](C)(O)[C@@H]1[C@@H](O)C[C@@](C)(O)[C@H]1C
InChI Key PEQRNFISRBKXOW-BTFPBAQTSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p80.s699.d3452
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3452
Version
Author Brodie W. Bulcock, Rachel Chen, Ernest Lacey, Yit-Heng Chooi, and Gavin R. Flematti
Maintainer
Language english
MetadataPublished 2024-08-30 10:54:00
Related Molecule
  • (1R,3S,4S,5S)-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1,5-dimethylcyclopentane-1,3-diol
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

    NMR probe : Z114607_0176 (PA BBO 600S3 BBF-H-D-05 Z SP)

    Temperature : 298.0019 K

    magnetic field strength : 14.092007848400833 Tesla

    number of scans : 4800 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 238.922571561323

    number of data points : 26 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    70118213 NMRShiftDB
    156581679 PubChem
    The data in this table is sourced from UniChem at EBI.