Dataset

12a_JCAMP[12a_HEE295.jdx]

This dataset contains NMR spectra obtained for the sample -12a_JCAMP date: 2014/02/10 09:33:53.000 isFt: true name: 12a_HEE295 type: NMR SPECTRUM isFid: false lastX: -789.614764666 title: HEE295_20140210_02.1H firstX: 6394.293281314 nucleus: 1H solvent: cdcl3 dataClass: XYDATA dimension: 1 isComplex: false experiment: null pulseSequence: s2pul numberOfPoints: 65536 acquisitionMode: SIMULTANEOUS originFrequency: 399.8146759 acquisitionScheme: undefined date: 2014/02/10 11:22:19.000 isFt: true name: 12a_HEE295 type: NMR SPECTRUM isFid: false lastX: -1441.16266348 title: HEE295_20140210_02.13C firstX: 23558.83733652 nucleus: 13C solvent: cdcl3 dataClass: XYDATA dimension: 1 isComplex: false experiment: null pulseSequence: s2pul numberOfPoints: 65536 acquisitionMode: SIMULTANEOUS originFrequency: 100.5438351 acquisitionScheme: undefined

Chemical Information

molecular Image
InChI InChI=1S/C17H30O3/c1-5-6-7-8-9-10-11-15-14(18)12-13-16(19-15)20-17(2,3)4/h12-13,15-16H,5-11H2,1-4H3
SMILES [CH:1]1=[CH:2][CH:3]([O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[O:4][CH:5]([CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH3:15])[C:6]1=[O:7]
InChI Key BMHCBBLRQFEKMM-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p57.s351.d1885
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1885
Version
Author Toni Ditfe, Eileen Bette, Haider N. Sultani, Alexander Otto, Ludger A. Wessjohann, Norbert Arnold, Bernhard Westermann
Maintainer
Language english
MetadataPublished 2024-01-19T09:20:10.000000Z
Related Molecule
  • nfdi4chem-mol3570 (Unknown Molecule)
  • nfdi4chem-mol6848 (Unknown Molecule)
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : cdcl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : s2pul

    Spectral Width :

    number of data points : 65536 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.