Dataset

MS_409[1]

Chemical Information

molecular Image
InChI InChI=1S/C20H27N3O3/c1-6-7-10-13-23-15-12-9-8-11-14(15)16(22-23)18(24)21-17(19(25)26-5)20(2,3)4/h6,8-9,11-12,17H,1,7,10,13H2,2-5H3,(H,21,24)
SMILES C=CCCCN1N=C(C(=O)NC(C(=O)OC)C(C)(C)C)C2=CC=CC=C21
InChI Key LWOCBHBFWNGPGM-UHFFFAOYSA-N
Exact Mass 357.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s723.d3563
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3563
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
  • methyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm CPTCI 1H-13C/15N/D Z-GRD Z124265/0001

    Temperature : 297.998 K

    magnetic field strength : 16.45095069936181 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : zg

    Spectral Width : 13.9967388927723

    number of data points : 3 points

    relaxation time measurement : 5 seconds

    Data-Source Molecule ID Data-Source
    155882955 PubChem
    PD131096 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.