Dataset

Cucurbitacin E.hmbc

A sample containing Cucurbitacin E

Chemical Info

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.d149
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D149
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T16:43:26.591867
MetadataModified 2024-09-23T09:35:24.142279
MetadataPublished 2022-10-28 12:13:15
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
NMR solvent : CDCl3

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

NMR spectrum by dimensionality : 2

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

Temperature : 296.9991 K

magnetic field strength : 11.747525156768303 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : hmbcgpl2ndqf

Spectral Width : [11.7604133103259, 249.992500899892]

number of data points : 1 points

relaxation time measurement : 1.5 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.