Dataset

6NFB003_Gladiofungin_A.hmbc

Chemical Info

InChI	InChI=1S/C27H39NO8/c1-17(22(31)16-20(29)13-19-14-23(32)28-24(33)15-19)11-9-7-5-3-4-6-8-10-12-21(30)25-18(2)26(34)36-27(25)35/h9,11,17,19-20,26,29,34H,3-8,10,12-16H2,1-2H3,(H,28,32,33)/b11-9+
SMILES	CC1=C(C(=O)CCCCCCCC/C=C/C(C)C(=O)CC(O)CC2CC(=O)NC(=O)C2)C(=O)OC1O
InChI Key	SYADJZZKJSIWKK-PKNBQFBNSA-N
Molecular Formula	C27H39NO8
Exact Mass	505.600 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p5.s39.d95
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D95
Version
Author	Dose B, Niehs SP, Scherlach K, Shahda S, Flórez LV, Kaltenpoth M, Hertweck C.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:45:46.776049
MetadataModified	2024-09-23T09:35:34.684597
MetadataPublished	2022-10-27 15:09:20

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : CD3CN acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0049 Temperature : 300 K magnetic field strength : 14.098298464259486 Tesla number of scans : 40 scans nuclear magnetic resonance pulse sequence : hmbcgplpndqf Spectral Width : [18.0292605712711, 219.354559217764] number of data points : 14 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
70118045	NMRShiftDB
The data in this table is sourced from UniChem at EBI.