Dataset

Barnesin A (6BMR098).hmbc

Chemical Info

InChI	InChI=1S/C25H37N5O5/c1-2-3-4-5-6-9-22(32)30-21(17-18-10-13-20(31)14-11-18)24(35)29-19(12-15-23(33)34)8-7-16-28-25(26)27/h6,9-15,19,21,31H,2-5,7-8,16-17H2,1H3,(H,29,35)(H,30,32)(H,33,34)(H4,26,27,28)
SMILES	CCCCCC=CC(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(C=CC(=O)O)CCCN=C(N)N
InChI Key	ANGGSYAIWRWBFA-UHFFFAOYSA-N
Molecular Formula	C25H37N5O5
Exact Mass	487.600 g/mol

Data and Resources

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Metadata Information

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Field	Value
DOI	10.57992/nmrxiv.p6.s41.d112
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D112
Version
Author	Rischer M, Raguž L, Guo H, Keiff F, Diekert G, Goris T, Beemelmanns C.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:44:00.617916
MetadataModified	2024-09-23T09:35:28.874324
MetadataPublished	2022-10-28 10:01:50

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : DMSO 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, 219.354558569603] number of data points : 9 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
163118009	PubChem
The data in this table is sourced from UniChem at EBI.