Dataset

Cucurbitacin E.tocsy

A sample containing Cucurbitacin E

Chemical Information

molecular Image
InChI InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3
SMILES CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
InChI Key NDYMQXYDSVBNLL-UHFFFAOYSA-N
Molecular Formula C32H44O8
Exact Mass 556.700 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p8.s47.d151
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D151
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28 12:13:15
Related Molecule
  • [6-(2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
    • Field Value
    Measurement Technique total correlation spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

    NMR probe : Z125869_0050 (CPP BBO 500S1 BB-H&F-D-05 Z)

    Temperature : 297 K

    irradiation frequency : 500.18 MHz , 500.18 MHz

    magnetic field strength : 11.747525156768303 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : mlevphpp

    Spectral Width : 18.1751478567534 , 18.1

    number of data points : 1 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    2887 PubChem
    HMDB0250581 Human Metabolome Database
    PD045381 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.