Dataset

6NSR006_ necroxime_A.hmbc

Chemical Info

InChI	InChI=1S/C33H44N4O11/c1-20(38)18-28(42)37-23(10-3-4-15-34)32(43)47-26-19-22(9-6-16-35-27(41)12-7-17-36-45-2)46-33(44)29-21(8-5-11-24(29)39)13-14-25(40)30-31(26)48-30/h5-8,11-14,16-17,20,22-23,25-26,30-31,38-40H,3-4,9-10,15,18-19,34H2,1-2H3,(H,35,41)(H,37,42)/b12-7-,14-13+,16-6+,36-17+
SMILES	CO/N=C/C=C\C(=O)N/C=C/CC1CC(OC(=O)C(CCCCN)NC(=O)CC(C)O)C2OC2C(O)/C=C/C2=CC=CC(O)=C2C(=O)O1
InChI Key	DCGOFMMAYQGADN-WUFKFVIHSA-N

Data and Resources

• 6NSR006_ necroxime_A.hmbcHTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p5.s40.d99
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D99
Version
Author	Dose B, Niehs SP, Scherlach K, Shahda S, Flórez LV, Kaltenpoth M, Hertweck C.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:30:40.046429
MetadataModified	2024-09-23T09:34:12.867884
MetadataPublished	2022-10-27 15:09:20

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 : 100 scans nuclear magnetic resonance pulse sequence : hmbcgplpndqf Spectral Width : [18.0292605712711, 219.354559217764] number of data points : 8 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
No additional information available for this Dataset.