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Search for "three-dimensional" in Full Text gives 165 result(s) in Beilstein Journal of Organic Chemistry.
Synthesis and application of trifluoroethoxy-substituted phthalocyanines and subphthalocyanines
Beilstein J. Org. Chem. 2017, 13, 2273–2296, doi:10.3762/bjoc.13.224
- composed of three isoindoline units. The only central element of subphthalocyanine is boron, and it has a ligand in the axial direction on the boron. Since subphthalocyanines have excellent spectroscopic properties and a unique three-dimensional structure, it is expected that they will be applied to
- various fields [126][127][128], alongside phthalocyanines. However, the solubility of subphthalocyanines is not very high despite of the non-aggregation phenomenon due to their three-dimensional structure. On the other hand, since trifluoroethoxy-substituted subphthalocyanines (TFEO-subPcs) have high
Conformational impact of structural modifications in 2-fluorocyclohexanone
Beilstein J. Org. Chem. 2017, 13, 1781–1787, doi:10.3762/bjoc.13.172
- , while organic fluorine plays a fundamental role in the design of performance organic molecules. Since these features are dependent on the three-dimensional chemical structure of a molecule, simple structural modifications can affect its conformational stability and, consequently, the corresponding
2-Methyl-2,4-pentanediol (MPD) boosts as detergent-substitute the performance of ß-barrel hybrid catalyst for phenylacetylene polymerization
Beilstein J. Org. Chem. 2017, 13, 1498–1506, doi:10.3762/bjoc.13.148
- can destroy the three dimensional structure and cause protein precipitation [19][20][21]. To avoid precipitation when using nonpolar substrates, the protein concentration usually is decreased leading to a loss in activity. As an example, the polymerization of phenylacetylene was achieved in water by
A speedy route to sterically encumbered, benzene-fused derivatives of privileged, naturally occurring hexahydropyrrolo[1,2-b]isoquinoline
Beilstein J. Org. Chem. 2017, 13, 1413–1424, doi:10.3762/bjoc.13.138
- hexahydropyrrolo[1,2-b]isoquinolone derivatives fused with benzene 10 that have pronounced three-dimensional features and potentially contain several quaternary carbon centers (Figure 2). The first aspect has been recently recognized [29] as a central principle in drug design ensuring effective interaction of
Detection of therapeutic radiation in three-dimensions
Beilstein J. Org. Chem. 2017, 13, 1325–1331, doi:10.3762/bjoc.13.129
- John A. Adamovics Department of Chemistry, Biochemistry and Physics, Rider University, 2083 Lawrenceville Road, Lawrenceville, NJ 08648-3099, USA 10.3762/bjoc.13.129 Abstract For over the last twenty years there has been a multitude of sophisticated three-dimensional radiation delivery procedures
- developed which requires a corresponding verification of the impact on patients. This article reviews the state of the art in the development of chemical detectors used to characterize the three-dimensional shape of therapeutic radiation. These detectors are composed of polyurethane, radical initiator and a
- made in developing chemical-based three-dimensional radiation detection systems but as of this review these dosimeters are primarily used in clinical research settings. This is partially due to the lack of a viable commercially available OCT scanner and availability of alternative semi-3D radiation
Glycoscience@Synchrotron: Synchrotron radiation applied to structural glycoscience
Beilstein J. Org. Chem. 2017, 13, 1145–1167, doi:10.3762/bjoc.13.114
- the wavelength to reach the values that are optimum for a given experiment provides the most powerful way to determine the three-dimensional features of macromolecular structures. Diffraction performed at an energy close to a heavy element absorption edge produces a resonant effect for which scattered
- 1930, the first crystal structures of organic compounds to be investigated were carbohydrates of low molecular weight. Over the following years, only eight additional crystal structures were reported. The determination of the three dimensional structure of the dehydrated form of sucrose, in 1947, was
- technique’s high resolution, new possibilities exist, such as the investigations of the occurrence of phase transitions in large macromolecules as a function of temperature. Macromolecular structures X-ray diffraction with synchrotron radiation is the most powerful method for revealing the three-dimensional
From chemical metabolism to life: the origin of the genetic coding process
Beilstein J. Org. Chem. 2017, 13, 1119–1135, doi:10.3762/bjoc.13.111
- atomic composition of matter: N for nitrogen, Fe, for iron, C for carbon). Thus a chemical molecule is information-rich. sn-Glycerol-3-phosphate can be described, including an outline of its three-dimensional configuration, by a limited alphabet of symbols (e.g., the Simplified Molecular Input Line Entry
Total syntheses of the archazolids: an emerging class of novel anticancer drugs
Beilstein J. Org. Chem. 2017, 13, 1085–1098, doi:10.3762/bjoc.13.108
- three dimensional conformation of the archazolids by NMR methods, molecular modelling and chemical derivatizations [59][60]. During these studies, they became aware that C2–C5 diene of acyclic analogs would be very labile towards isomerization. However, such processes would be suppressed in the
Expression, purification and structural analysis of functional GABA transporter 1 using the baculovirus expression system
Beilstein J. Org. Chem. 2017, 13, 874–882, doi:10.3762/bjoc.13.88
- protein, GAT1, is a potential drug target. The exact three-dimensional structure of GAT1 protein could provide more information for pharmaceutical research. The structural analysis of most membrane proteins is challenging since significant protein yields are required and because eukaryotic membrane
- crystallography, thereby improving our understanding of the three-dimensional structure of the GAT1 protein. Experimental Immunoprecipitation and Western blotting The immunoprecipitation and Western blotting procedures were similar to those described previously [12]. Briefly, the GAT1/GFP protein was solubilized
The effect of cyclodextrin complexation on the solubility and photostability of nerolidol as pure compound and as main constituent of cabreuva essential oil
Beilstein J. Org. Chem. 2017, 13, 835–844, doi:10.3762/bjoc.13.84
- narrow side of CD. Molecular modelling The theoretical molecular modelling is useful to illustrate the most energetically favorable three-dimensional structure of the inclusion complex in solution. The inclusion complex conformer that presents the weakest relative binding energies (ΔE) (i.e., the most
Continuous-flow processes for the catalytic partial hydrogenation reaction of alkynes
Beilstein J. Org. Chem. 2017, 13, 734–754, doi:10.3762/bjoc.13.73
- substrate hindrance affects catalyst activity, even if not directly related to continuous flow operation conditions. It was proposed that ligand-modified surfaces, such as Pd(HHDMA)@C, are three-dimensional catalytic ensembles whose organic capping layer cannot be penetrated with ease by larger alkynes
A new class of organogelators based on triphenylmethyl derivatives of primary alcohols: hydrophobic interactions alone can mediate gelation
Beilstein J. Org. Chem. 2017, 13, 138–149, doi:10.3762/bjoc.13.17
- two adjacent linear arrays will be approximately equal to (or less than) the width of the TPM-G12 molecule (8.50 Å). Subsequently, different layers of these two-dimensional planar structures can aggregate together to give the three-dimensional microstructure of the gel. The distance between any two
A postsynthetically 2’-“clickable” uridine with arabino configuration and its application for fluorescent labeling and imaging of DNA
Beilstein J. Org. Chem. 2017, 13, 127–137, doi:10.3762/bjoc.13.16
- DNA polymerases in primer extension experiments and PCR [4][16]. To develop fluorescently labelled oligonucleotides that undergo energy transfer reactions [17] we recently applied 2’-propargyl-modified uridine 1 as DNA building block (Scheme 1) [15][18][19]. A simple look on the three-dimensional
3D printed fluidics with embedded analytic functionality for automated reaction optimisation
Beilstein J. Org. Chem. 2017, 13, 111–119, doi:10.3762/bjoc.13.14
- reaction analysis; reaction optimisation; selective laser melting; stereolithography; Introduction Additive manufacturing (AM), or as it is widely known ‘3D printing’, is the internationally recognised term used to describe a wide range of manufacturing processes that can generate complex three
- -dimensional parts, often with geometries which would be extremely complex, or in some cases impossible to manufacture using more conventional subtractive manufacturing processes [1]. In AM, parts are built layer-by-layer, using processes such as material extrusion [2], material jetting [3], vat
Supramolecular frameworks based on [60]fullerene hexakisadducts
Beilstein J. Org. Chem. 2017, 13, 1–9, doi:10.3762/bjoc.13.1
- retaining permanent porosity in the solvent-free state have been reported so far. Here, we report on the crystallization of three-dimensional hydrogen-bonding frameworks based on [60]fullerene hexakisadducts bearing twelve carboxylic acid groups icosahedrally arranged on the fullerene surface. By varying
- investigations, the implementation of fullerene derivatives possessing long but rigid spacer units might be beneficial for retaining porosity of such supramolecular crystals. Conclusion We have presented the crystallization of two [60]fullerene dodecaacids possessing three-dimensional hydrogen bonding networks
Biochemical and structural characterisation of the second oxidative crosslinking step during the biosynthesis of the glycopeptide antibiotic A47934
Beilstein J. Org. Chem. 2016, 12, 2849–2864, doi:10.3762/bjoc.12.284
- products and are highly effective antibiotics against Gram-positive bacteria, where they affect their function by preventing the correct crosslinking of the peptidoglycan cell wall [1]. Produced by bacteria, these compounds derive their efficacy from their unique three-dimensional structure, which in turn
- enables them to bind to the dipeptide terminus of the peptidoglycan precursor lipid II [1][2]. This three-dimensional structure is generated by the high degree of crosslinking exhibited by the glycopeptide antibiotics: in the case of the two most widely known natural examples (vancomycin and teicoplanin
Synthesis of spiro[isoindole-1,5’-isoxazolidin]-3(2H)-ones as potential inhibitors of the MDM2-p53 interaction
Beilstein J. Org. Chem. 2016, 12, 2793–2807, doi:10.3762/bjoc.12.278
- ’, respectively). Crystal packing is a racemate due to the centrosymmetric symmetry and in the picture the choice of the enantiomer is arbitrary. C: light blue, H: white, O: red, N: magenta. Probability of the ORTEP ellipsoids is set to 50%, whereas H size is arbitrary. Three-dimensional plots of TSs of reaction
Computational methods in drug discovery
Beilstein J. Org. Chem. 2016, 12, 2694–2718, doi:10.3762/bjoc.12.267
- to be known. Target information is usually obtained experimentally by X-ray crystallography or NMR (nuclear magnetic resonance). When neither is available, computational methods such as homology modeling may be used to predict the three-dimensional structures of targets. Knowing the structure makes
- of glaucoma and was developed using structure-based tools (Figure 3) [7][8]. Protein structure determination All structure-based methods rely on the three-dimensional target structure. The most common way to determine a protein structure is by X-ray crystallography and NMR spectroscopy. Recently
- where the three-dimensional structures are known [35]. NCBI Basic Local Alignment Search Tool (BLAST) is one of the most popular bioinformatics sequence alignment tools used with sequence similarity searches [36]. Once a homologous protein structure for the sequence has been identified, building the
Enzymatic synthesis and phosphorolysis of 4(2)-thioxo- and 6(5)-azapyrimidine nucleosides by E. coli nucleoside phosphorylases
Beilstein J. Org. Chem. 2016, 12, 2588–2601, doi:10.3762/bjoc.12.254
- not shown). Thus, both enzymes demonstrated severe restrictions on the bulkiness and three-dimensional structure of the substituent at the C-5 atom of the pyrimidines. The spatial organization of the very poor substrates 5-tert-butyluracil (15) and 5-phenyluracil (16) vs good substrates 5-ethyluracil
Synthesis of three-dimensional porous hyper-crosslinked polymers via thiol–yne reaction
Beilstein J. Org. Chem. 2016, 12, 2570–2576, doi:10.3762/bjoc.12.252
- 650 m²/g. Those networks also showed a high thermal stability as well as insolubility in common organic solvents. Keywords: three-dimensional; porous hyper-crosslinked polymers; thiol–yne; Introduction The synthesis of different organic networks has been previously reported. Among them, especially
- ], gas separation [7] and catalysis [8][9][10]. For the synthesis of organic networks, many different reaction types such as condensation reactions [11][12], coupling reactions [3] and click reactions [5][13] have been reported. Herein we present the synthesis of porous, three-dimensional
NeoPHOX – a structurally tunable ligand system for asymmetric catalysis
Beilstein J. Org. Chem. 2016, 12, 1185–1195, doi:10.3762/bjoc.12.114
- -TBDMS gave somewhat lower enantioselectivities. In the hydrogenation of imine S4 none of the catalysts shown in Table 2 induced high enantioselectivity. Crystal structures of iridium NeoPHOX complexes The three dimensional structures of several threonine and serine-derived NeoPHOX iridium complexes were
Supramolecular chemistry at the interface of biology, materials and medicine
Beilstein J. Org. Chem. 2016, 12, 1101–1102, doi:10.3762/bjoc.12.105
- their own unique perspective and subarea. There is an enormous amount still to learn about the fundamental nature of noncovalent interactions and particularly how to design and synthesize molecules that complex other molecules or are able to assemble spontaneously into three-dimensional structures. Thus
Indenopyrans – synthesis and photoluminescence properties
Beilstein J. Org. Chem. 2016, 12, 825–834, doi:10.3762/bjoc.12.81
- interactions. Further edge-to-face H···π [44] and π–π interactions [45][46] (Table 4) between molecules from neighboring layers contribute to the three-dimensional crystal packing (Figure S6 in Supporting Information File 1). Conclusion Several indenopyrone derivatives were synthesized and characterized by NMR
Is conformation a fundamental descriptor in QSAR? A case for halogenated anesthetics
Beilstein J. Org. Chem. 2016, 12, 760–768, doi:10.3762/bjoc.12.76
- suggesting that these 2D MD´s can be advantageous over some three-dimensional descriptors. Keywords: conformational analysis; isoflurane; QSAR; theoretical calculations; volatile anesthetics; Introduction Quantitative structure–activity relationship (QSAR) studies try to find a correlation between chemical
- hydrophobicity to three-dimensional descriptors [2]. Indeed, the most popular QSAR methods are based on molecular descriptors generated from 3D molecular structures, such as the widely used techniques based on molecular field analysis [3][4]. The problem with most 3D-QSAR methods is that the bioactive
Dynamic behavior of rearranging carbocations – implications for terpene biosynthesis
Beilstein J. Org. Chem. 2016, 12, 377–390, doi:10.3762/bjoc.12.41
- single path through the TSS to the product at a rate governed by the Eyring equation [9] and (b) a three-dimensional hypothetical PES exhibiting the features of a PTSB and a qualitative representation of the starting points for dynamics trajectories. The function z = 2x5 − 5x2 − 5xy + y2 + 2 was used to
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