Dataset

6NSR006_ necroxime_A.tocsy

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.tocsyHTML
  Explore

  • More information
  • Go to resource

• total-correlation-s...

Metadata Information

• Additional
• Measurement

Field	Value
DOI	10.57992/nmrxiv.p5.s40.d107
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D107
Version
Author	Dose B, Niehs SP, Scherlach K, Shahda S, Flórez LV, Kaltenpoth M, Hertweck C.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:30:42.740332
MetadataModified	2024-05-15T08:50:52.719542
MetadataPublished	2022-10-27 15:09:20

Field	Value
Measurement Technique	total correlation spectroscopy
Measurement Variables	NMR solvent : DMSO acquisition nucleus : 1H , 1H NMR spectrum by dimensionality : 2 NMR probe : 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0049 Temperature : 300 K irradiation frequency : 600.27 MHz , 600.27 MHz magnetic field strength : 14.098298464259486 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : mlevetgp Spectral Width : 16.0183045844754 , 16.0183045844754 number of data points : 17 points relaxation time measurement : 2 seconds