Solution structure and behaviour of Δ-cis-α-[Ru(R,R-picchxnMe2)(phi)]2+ by NMR spectroscopy and molecular modellingElectronic supplementary information (ESI) available: NMR spectra and selected NMR data. See http://www.rsc.org/suppdata/dt/b2/b208846k/

2002 ◽  
pp. 165-170 ◽  
Author(s):  
Emma M. Proudfoot ◽  
Joel P. Mackay ◽  
Peter Karuso
Keyword(s):  
Nmr Spectroscopy ◽  
Nmr Spectra ◽  
Solution Structure ◽  
Supplementary Information ◽  
Nmr Data

scholarly journals Phenylpropanoids and Polyacetylenes from Ligusticum mutellina (Apiaceae) of Tyrolean Origin

2002 ◽  
Vol 70 (1) ◽  
pp. 101-109 ◽  
Author(s):  
Spitaler Renate ◽  
Ellmerer-Müller Ernst-Peter ◽  
Zidorn Christian ◽  
Stuppner Hermann
Keyword(s):  
Nmr Spectroscopy ◽  
13C Nmr ◽  
Nmr Spectra ◽  
2D Nmr ◽  
2D Nmr Spectroscopy ◽  
Close Inspection ◽  
1H And 13C Nmr ◽  
Nmr Data ◽  
First Time

Roots of Ligusticum mutellina (L.) CRANTZ afforded five major compounds, the phenylpropanoids trans-isoelemicin (1), sarisan (2), and trans-isomyristicin (3), and the polyacetylenes falcarindiol (4) and falcarindiol-3-O-acetate (5). Structures were assigned by 1D- and 2D-NMR spectroscopy. Close inspection of the NMR spectra of falcarindiol-3-O-acetate (5) and comparison with the literature revealed that published NMR data for this compound are most probably attributable to cis or trans Δ2-isofalcarindiol-1-O-acetate (6a/6b). 1H and 13C NMR data for falcarindiol-3-O-acetate are given and trans-isoelemicin (1), sarisan (2), and trans-isomyristicin (3), falcarindiol (4), and falcarindiol-3-O-acetate (5) are reported for the first time from Ligusticum mutellina. Chemosystematic and ethnopharmacological implications of the findings are discussed briefly.

Unexpected Keto-enol Tautomerism in the Cyclopyridinophane Class Direct and indirect proofs

2008 ◽  
Vol 59 (10) ◽  
Author(s):  
Paul Ionut Dron ◽  
Neculai Doru Miron ◽  
Gheorghe Surpateanu
Keyword(s):  
Nmr Spectroscopy ◽  
1H Nmr ◽  
Stable Conformer ◽  
Ph Measurements ◽  
Theoretical Methods ◽  
Nmr Data ◽  
Tautomeric Forms ◽  
New Compounds

The paper presents the synthesis of cyclo (bis-paraquat p-phenylene p-phenylene-carbonyl) tetrakis (hexafluorophosphate), named �CETOBOX�, and the closely related structural determinations. This compound exists in three tautomeric forms. These forms were evidentiated by NMR-data (1H-NMR, TOCSY, COSY, NOESY), UV-Vis spectra coupled with pH measurements and by synthesis. As the �CETOBOX� gives �in situ� only the corresponding monoylide, the synthesis of a new fluorescent indolizine cyclophane has been performed by a 3+2 cycloaddition. All structures of the new compounds presented herein have been established by NMR spectroscopy. Also, theoretical methods (MM3, AM1, AM1-COSMO and B88LYPDFT) have been used to determine the most stable conformer structures.

NMR spectroscopic investigation of p-substituted 2,4,4,6-tetraphenyl-1,4-dihydropyridines and their oxa and thia analogues

1989 ◽  
Vol 54 (7) ◽  
pp. 1854-1869 ◽  
Author(s):  
Marián Schwarz ◽  
Petr Trška ◽  
Josef Kuthan
Keyword(s):  
Nmr Spectroscopy ◽  
Trifluoroacetic Acid ◽  
Spectroscopic Investigation ◽  
Nmr Spectra ◽  
Dynamic Equilibrium

The 1H, 13C and 19F NMR spectra of photochromic p-substituted 2,4,4,6-tetraphenyl-1,4-dihydropyridines IIa-IIg, 1-methyl-2,4,4,6-tetraphenyl-1,4-dihydropyridines IIIa-IIIg, 2,4,4,6-tetraphenyl-4H-pyrans IVa-IVh, and 2,4,4,6-tetraphenyl-4H-thiopyran V were inspected; it was found that compounds IIa-IIg occur in a dynamic equilibrium with their dihydro tautomer VIa-VIg. Also deuteriodeprotonation of IIa and IIIa and their reaction with trifluoroacetic acid were investigated by NMR spectroscopy.

Unusual Rearrangement of Naphthalene in the Synthesis of a Novel B8-B8-Bridged Derivative in the [(1,2-C2B9H11)2-3-Co]- Series. X-Ray Structure and 11B NMR Spectra of [8,8'-μ-(CH2-C9H6)-(1,2-C2B9H10)2-3-Co]- (CH3)4N+

1997 ◽  
Vol 62 (5) ◽  
pp. 746-751 ◽  
Author(s):  
Andreas Franken ◽  
Jaromír Plešek ◽  
Christiane Nachtigal
Keyword(s):  
Nmr Spectroscopy ◽  
Single Crystal ◽  
Nucleophilic Substitution ◽  
Nmr Spectra ◽  
X Ray Diffraction ◽  
X Ray ◽  
Unusual Rearrangement ◽  
Multinuclear Nmr Spectroscopy ◽  
11B Nmr ◽  
Isolated Compound

On treatment of the [(1,2-C2B9H11)2Co]- ion with naphthalene in presence of AlCl3 a remarkably bridged [8,8'-μ-(CH2-C9H6)-(1,2-C2B9H10)2-3-Co]- ion is obtained as a single isolated compound. The triatomic -CH2-C9H6- bridge is derived from the rearranged naphthalene nucleus. The mechanism of this reaction is obscure but it does resemble the "Electrophile-Induced Nucleophilic Substitution" reported earlier. The structure of the compound was established by multinuclear NMR spectroscopy and by single crystal X-ray diffraction.

IR and 13C, 17O, and 119Sn NMR spectra of some bis(1-butyl)tin(IV) carboxylates of dicarboxylic acids

1991 ◽  
Vol 56 (9) ◽  
pp. 1908-1915 ◽  
Author(s):  
Jaroslav Holeček ◽  
Antonín Lyčka ◽  
Milan Nádvorník ◽  
Karel Handlíř
Keyword(s):  
Infrared Spectroscopy ◽  
Nmr Spectroscopy ◽  
Dicarboxylic Acid ◽  
Nmr Spectra ◽  
Dicarboxylic Acids ◽  
119Sn Nmr ◽  
Carboxylic Groups ◽  
Cyclic Oligomers ◽  
The Media ◽  
Oxygen Atoms

Infrared spectroscopy and multinuclear (13C, 17O, and 119Sn NMR spectroscopy have been used to study the structure of bis(1-butyl)tin(IV) carboxylates of dicarboxylic acids (1-C4H9)2. Sn(X(COO)2), where X = (CH2)n (n = 0-8), CH=CH (cis and trans) and C6H4 (ortho and para).The crystalline compounds are formed by linear or cyclic oligomers or polymers whose basic building units represent a grouping composed of the central tin atom substituted by two 1-butyl groups and coordinated with both oxygen atoms of two anisobidentate carboxylic groups derived from different molecules of a dicarboxylic acid. The environment of the tin atom has a shape of a trapezoidal bipyramid. When dissolvet in non-coordinating solvents, the compounds retain the oligomeric character with unchanged structure of environment of the central tin atom. In the media of coordinating solvents the bis(1-butyl)tin(IV) carboxylates of dicarboxylic acids form complexes whose central hexacoordinated tin atom binds two molecules of the solvent trough their donor atoms. Carboxylic groups form monodenate linkages in these complexes.

scholarly journals Structure of Nanobody Nb23

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3567
Author(s):  
Mathias Percipalle ◽  
Yamanappa Hunashal ◽  
Jan Steyaert ◽  
Federico Fogolari ◽  
Gennaro Esposito
Keyword(s):  
Nmr Spectroscopy ◽  
Chemical Shift ◽  
Solution Structure ◽  
Chemical Shifts ◽  
Molecular Size ◽  
Side Chain ◽  
3D Nmr ◽  
Target Antigen ◽  
Internuclear Distances ◽  
2D And 3D

Background: Nanobodies, or VHHs, are derived from heavy chain-only antibodies (hcAbs) found in camelids. They overcome some of the inherent limitations of monoclonal antibodies (mAbs) and derivatives thereof, due to their smaller molecular size and higher stability, and thus present an alternative to mAbs for therapeutic use. Two nanobodies, Nb23 and Nb24, have been shown to similarly inhibit the self-aggregation of very amyloidogenic variants of β2-microglobulin. Here, the structure of Nb23 was modeled with the Chemical-Shift (CS)-Rosetta server using chemical shift assignments from nuclear magnetic resonance (NMR) spectroscopy experiments, and used as prior knowledge in PONDEROSA restrained modeling based on experimentally assessed internuclear distances. Further validation was comparatively obtained with the results of molecular dynamics trajectories calculated from the resulting best energy-minimized Nb23 conformers. Methods: 2D and 3D NMR spectroscopy experiments were carried out to determine the assignment of the backbone and side chain hydrogen, nitrogen and carbon resonances to extract chemical shifts and interproton separations for restrained modeling. Results: The solution structure of isolated Nb23 nanobody was determined. Conclusions: The structural analysis indicated that isolated Nb23 has a dynamic CDR3 loop distributed over different orientations with respect to Nb24, which could determine differences in target antigen affinity or complex lability.

scholarly journals ASICS: an R package for a whole analysis workflow of 1D 1H NMR spectra

2019 ◽  
Vol 35 (21) ◽  
pp. 4356-4363 ◽  
Author(s):  
Gaëlle Lefort ◽  
Laurence Liaubet ◽  
Cécile Canlet ◽  
Patrick Tardivel ◽  
Marie-Christine Père ◽  
...  
Keyword(s):  
Metabolic Pathways ◽  
Nmr Spectra ◽  
Complex Mixture ◽  
R Package ◽  
Statistical Analyses ◽  
Supplementary Information ◽  
Automatic Identification ◽  
Analysis Workflow ◽  
Expert Analysis ◽  
New Biomarkers

Abstract Motivation In metabolomics, the detection of new biomarkers from Nuclear Magnetic Resonance (NMR) spectra is a promising approach. However, this analysis remains difficult due to the lack of a whole workflow that handles spectra pre-processing, automatic identification and quantification of metabolites and statistical analyses, in a reproducible way. Results We present ASICS, an R package that contains a complete workflow to analyse spectra from NMR experiments. It contains an automatic approach to identify and quantify metabolites in a complex mixture spectrum and uses the results of the quantification in untargeted and targeted statistical analyses. ASICS was shown to improve the precision of quantification in comparison to existing methods on two independent datasets. In addition, ASICS successfully recovered most metabolites that were found important to explain a two level condition describing the samples by a manual and expert analysis based on bucketing. It also found new relevant metabolites involved in metabolic pathways related to risk factors associated with the condition. Availability and implementation ASICS is distributed as an R package, available on Bioconductor. Supplementary information Supplementary data are available at Bioinformatics online.

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