Dataset

Cucurbitacin E.1d

Chemical Info

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

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p8.s47.d155
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D155
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:43:16.258030
MetadataModified	2024-09-23T09:35:22.221936
MetadataPublished	2022-10-28 12:13:15

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : Z125869_0050 (CPP BBO 500S1 BB-H&F-D-05 Z) Temperature : 297.0019 K magnetic field strength : 11.747525156768303 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 21.731133315137 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.