Dataset

Cucurbitacin E.tocsy

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

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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
MetadataCreated	2024-04-22T16:43:29.168207
MetadataModified	2024-05-15T09:16:15.515957
MetadataPublished	2022-10-28 12:13:15

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