Dataset

Rubterolone A (HJ555).dept

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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Field	Value
DOI	10.57992/nmrxiv.p6.s44.d126
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D126
Version
Author	Rischer M, Raguž L, Guo H, Keiff F, Diekert G, Goris T, Beemelmanns C.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:46:23.209056
MetadataModified	2024-05-15T09:22:25.023571
MetadataPublished	2022-10-28 10:01:50

Field	Value
Measurement Technique	distortionless enhancement with polarization transfer
Measurement Variables	NMR solvent : DMSO acquisition nucleus : 13C NMR spectrum by dimensionality : 1 NMR probe : 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0049 Temperature : 298 K magnetic field strength : 14.095295312940062 Tesla number of scans : 6144 scans nuclear magnetic resonance pulse sequence : dept135 Spectral Width : 139.17589560003 number of data points : 20 points relaxation time measurement : 4 seconds