Dataset

Ursolic Acid 400MHz DMSOd6 NMR data[13C_NMR.jdx]

NMR data for Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC Attributed 13C spectrum (2018-03-23)

https://doi.org/10.7910/DVN/RXF88X, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22?,23+,24?,27+,28-,29-,30+/m1/s1
SMILES C[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CCC4[C@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@@]43C)C2[C@@H]1C
InChI Key WCGUUGGRBIKTOS-POPPTPIPSA-N
Molecular Formula C30H48O3
Exact Mass 456.700 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s205.d1032
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1032
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21T14:26:13.000000Z
Related Molecule
  • (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : carbon.jxp

    Spectral Width :

    number of data points : 52430 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    CHEMBL3039159 ChEMBL
    5851745 eMolecules
    3001199 PubChem
    SCHEMBL9883367 SureChEMBL
    85748535 PubChem: Thomson Pharma
    LSM-22617 LINCS
    PD000434 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.