Dataset

MS-200.hmbc

Chemical Information

molecular Image
InChI InChI=1S/C25H24N2O2/c28-25(29-23-14-6-10-19-11-7-15-26-24(19)23)21-17-27(16-18-8-2-1-3-9-18)22-13-5-4-12-20(21)22/h4-7,10-15,17-18H,1-3,8-9,16H2
SMILES O=C(OC1=CC=CC2=C1N=CC=C2)C1=CN(CC2CCCCC2)C2=C1C=CC=C2
InChI Key RHYGTJXOHOGQGI-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s708.d3488
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3488
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
  • quinolin-8-yl 1-(cyclohexylmethyl)indole-3-carboxylate
    • Field Value
    Measurement Technique heteronuclear multiple bond 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 : 298.4348 K

    irradiation frequency : 400.169999999 MHz , 100.622826533 MHz

    magnetic field strength : 9.39863077686478 Tesla

    number of scans : 12 scans

    nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

    Spectral Width : 13.1522326699344 , 220.030094602216

    number of data points : 8 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    71711120 PubChem
    PD019454 ProbesDrugs
    J3.293.456K Nikkaji
    ZINC000095705078 ZINC
    CB12645750 ChemicalBook
    EUD4ZLB25R FDA SRS
    DTXSID40856801 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.