Dataset

MS-390.hsqc

Chemical Information

molecular Image
InChI InChI=1S/C24H23FN2O/c25-15-6-1-7-16-27-17-21(20-12-4-5-14-23(20)27)24(28)26-22-13-8-10-18-9-2-3-11-19(18)22/h2-5,8-14,17H,1,6-7,15-16H2,(H,26,28)
SMILES O=C(NC1=CC=CC2=C1C=CC=C2)C1=CN(CCCCCF)C2=C1C=CC=C2
InChI Key DJKVOBZLMBHFKX-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s714.d3519
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3519
Version
Author Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language english
MetadataPublished 2025-01-09 07:49:00
Related Molecule
  • 1-(5-fluoropentyl)-N-naphthalen-1-ylindole-3-carboxamide
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

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

    Temperature : 298.4668 K

    irradiation frequency : 400.169999999 MHz , 100.622826533 MHz

    magnetic field strength : 9.39863077686478 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : 15.6182887901094 , 165.003861462911

    number of data points : 3 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    118796566 PubChem
    PD019240 ProbesDrugs
    J3.413.831A Nikkaji
    CB42656948 ChemicalBook
    3T22QDP4D9 FDA SRS
    ZINC000095705085 ZINC
    The data in this table is sourced from UniChem at EBI.