Dataset

MS-205[27]

Chemical Information

molecular Image
InChI InChI=1S/C23H30ClN3O/c24-8-4-1-5-9-27-20-7-3-2-6-19(20)21(26-27)22(28)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18H,1,4-5,8-15H2,(H,25,28)
SMILES O=C(NC12CC3CC(CC(C3)C1)C2)C1=NN(CCCCCCl)C2=CC=CC=C12
InChI Key LGENBCKWDLSPTD-UHFFFAOYSA-N
Exact Mass 400.000 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s724.d3571
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3571
Version
Author Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language english
MetadataPublished 2025-01-09T07:49:00.000000Z
Related Molecule
  • N-(1-adamantyl)-1-(5-chloropentyl)indazole-3-carboxamide
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe : Z116098_0888 (PA BBO 400S1 BBF-H-D-05 Z SP)

    Temperature : 298.1525 K

    magnetic field strength : 9.39863077686478 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : cosygpmfphpp

    Spectral Width : [8.55796442068854, 8.55796442068854]

    number of data points : 8 points

    relaxation time measurement : 1.899648 seconds

    Data-Source Molecule ID Data-Source
    CB04659143 ChemicalBook
    PD017317 ProbesDrugs
    ZJ7QK7R2SR FDA SRS
    ZINC000575415306 ZINC
    129514129 PubChem
    The data in this table is sourced from UniChem at EBI.