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
    CHEMBL269277 ChEMBL
    C08619 KEGG Ligand
    23208 BindingDB
    FOQKUT CCDC
    40265324 NMRShiftDB
    J11.885K Nikkaji
    ALS-357 clinicaltrials
    3945 Guide to Pharmacology
    LMPR0106140004 LipidMaps
    HY-10529 MedChemExpress
    BETULINIC ACID clinicaltrials
    64971 PubChem
    06L PDBe
    PD003655 ProbesDrugs
    15404954 PubChem: Thomson Pharma
    LSM-3004 LINCS
    betulinic-acid Selleck
    14882331 PubChem: Thomson Pharma
    4G6A18707N FDA SRS
    531509 eMolecules
    HMDB0030094 Human Metabolome Database
    MTBLC3087 Metabolights
    CB4667160 ChemicalBook
    ZINC000004097714 ZINC
    DB12480 DrugBank
    SCHEMBL61767 SureChEMBL
    3087 ChEBI
    The data in this table is sourced from UniChem at EBI.