Dataset

8_THXI-026C_3_keto_12_pyridine_17_ketal_DHEA_09232024_FULL[4]

Chemical Information

molecular Image
InChI InChI=1S/C24H29NO3/c1-22-9-7-16(26)14-15(22)5-6-17-19-8-10-24(27-12-13-28-24)23(19,2)21-18(20(17)22)4-3-11-25-21/h3-5,11,17,19-20H,6-10,12-14H2,1-2H3/t17-,19-,20+,22-,23+/m0/s1
SMILES C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2C2=C(N=CC=C2)[C@@]2(C)[C@H]1CCC21OCCO1
InChI Key LXJNJXUXBSYHBF-XSRIEOKSSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p155.s1555.d6870
License URL https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source https://nmrxiv.org/D6870
Version
Author
Maintainer
Language english
MetadataPublished 2025-12-26T01:36:47.000000Z
Related Molecule
  • nfdi4chem-mol4122 (Unknown Molecule)
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z)

    Temperature : 298.1508 K

    magnetic field strength : 11.746350800110099 Tesla

    number of scans : 10 scans

    nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

    Spectral Width : [12.9835658317182, 239.487911911164]

    number of data points : [4096, 32] points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.