Dataset

Classics_Indigo.noesy

Chemical Information

molecular Image
InChI InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2
SMILES C1CCC2C(C1)CCC1C3CCCC3CCC21
InChI Key UACIBCPNAKBWHX-UHFFFAOYSA-N
Molecular Formula C17H28
Exact Mass 232.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p22.s582.d3121
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3121
Version
Author Berger S, Sicker D
Maintainer
Language english
MetadataPublished 2024-06-17 10:08:04
Related Molecule
  • 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
    • Field Value
    Measurement Technique noesy
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001

    Temperature : 292.5 K

    irradiation frequency : 399.952 MHz , 399.952 MHz

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : 4.49044187061355 , 4.50014044916779

    number of data points : 5 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    1108 PubChem
    J2.976.206F Nikkaji
    HMDB0252914 Human Metabolome Database
    137337 ChEBI
    14994704 PubChem: Thomson Pharma
    SCHEMBL2724740 SureChEMBL
    The data in this table is sourced from UniChem at EBI.