Dataset

Rubterolone A (HJ555).proton

Chemical Info

InChI	InChI=1S/C21H19NO8/c1-6-4-9-12(7(2)22-6)16(25)10-5-11(23)14-18(17(26)13(9)10)30-20-21(14,28)19(27)15(24)8(3)29-20/h4-5,8,15,19-20,22,24,27-28H,1-3H3
SMILES	CC1=CC2=C3C(=O)C4=C(C(=O)C=C3C(=O)C2=C(C)N1)C1(O)C(O4)OC(C)C(O)C1O
InChI Key	WHKAHOPJQDTUOK-UHFFFAOYSA-N
Molecular Formula	C21H19NO8
Exact Mass	413.400 g/mol

Data and Resources

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Metadata Information

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• Measurement

Field	Value
DOI	10.57992/nmrxiv.p6.s44.d129
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D129
Version
Author	Rischer M, Raguž L, Guo H, Keiff F, Diekert G, Goris T, Beemelmanns C.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:46:02.314579
MetadataModified	2024-09-23T09:35:38.748741
MetadataPublished	2022-10-28 10:01:50

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0049 Temperature : 298 K magnetic field strength : 14.098298464259486 Tesla number of scans : 128 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 20.0228607078938 number of data points : 63 points relaxation time measurement : 1 seconds