Dataset

13a_JCAMP[13a_HEE300.jdx]

This dataset contains NMR spectra obtained for the sample -13a_JCAMP date: 2014/02/13 08:45:30.000 isFt: true name: 13a_HEE300 type: NMR SPECTRUM isFid: false lastX: -790.901250379 title: HEE300_S1A_20140213_01.1H firstX: 6393.006795601 nucleus: 1H solvent: cdcl3 dataClass: XYDATA dimension: 1 isComplex: false experiment: null pulseSequence: s2pul numberOfPoints: 65536 acquisitionMode: SIMULTANEOUS originFrequency: 399.8146759 acquisitionScheme: undefined date: 2014/02/13 10:17:47.000 isFt: true name: 13a_HEE300 type: NMR SPECTRUM isFid: false lastX: -1440.27057615 title: HEE300_S1A_20140213_01.13C firstX: 23559.72942385 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/c1-5-6-7-8-9-10-13-17(19)14(18)11-12-15(17)20-16(2,3)4/h11-12,15,19H,5-10,13H2,1-4H3
SMILES [CH:1]1([O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[C:2]([CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH3:14])([OH:15])[C:3](=[O:6])[CH:4]=[CH:5]1
InChI Key TUCAXGNMUKBIKE-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p57.s357.d1891
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1891
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-mol4493 (Unknown Molecule)
  • nfdi4chem-mol6424 (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.