Dataset

Betulic acid.hmbc

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.d1354
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1354
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 heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

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

    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 : 8 scans

    nuclear magnetic resonance pulse sequence : hmbcgpl2ndqf

    Spectral Width : [9.01678806938998, 199.984554888321]

    number of data points : 10 points

    relaxation time measurement : 2 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
    114481 bindingdb
    42245 bindingdb
    50083319 bindingdb
    50146957 bindingdb
    50150290 bindingdb
    50150293 bindingdb
    50232002 bindingdb
    50271308 bindingdb
    50317933 bindingdb
    50386004 bindingdb
    50386007 bindingdb
    50386011 bindingdb
    50630951 bindingdb
    50630954 bindingdb
    50645926 bindingdb
    50852684 bindingdb
    50866842 bindingdb
    50866846 bindingdb
    50870707 bindingdb
    50875779 bindingdb
    50883007 bindingdb
    50905941 bindingdb
    50961949 bindingdb
    50961956 bindingdb
    51129700 bindingdb
    51177707 bindingdb
    51288452 bindingdb
    51293428 bindingdb
    51299877 bindingdb
    51299889 bindingdb
    51406865 bindingdb
    51488686 bindingdb
    51488701 bindingdb
    51565687 bindingdb
    Molport-003-939-279 molport
    The data in this table is sourced from UniChem at EBI.