Dataset

Betulic acid.noesy

Chemical Information

molecular Image
InChI InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
SMILES C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChI Key QGJZLNKBHJESQX-FZFNOLFKSA-N
Molecular Formula C30H48O3
Exact Mass 456.700 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s235.d1350
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1350
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
    • Field Value
    Measurement Technique n
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

    Temperature : 300 K

    magnetic field strength : 16.44413958677142 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [5.51026984520601, 5.49992565632692]

    number of data points : 13 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    DB12480 drugbank
    LMPR0106140004 lipidmaps
    06L rcsb_pdb
    CHEMBL269277 chembl
    61767 surechembl
    64971 pubchem
    4G6A18707N fdasrs
    PD003655 probes_and_drugs
    FOQKUT CCDC
    HMDB0030094 hmdb
    Molport-003-939-279 molport
    23208 bindingdb
    The data in this table is sourced from UniChem at EBI.