Search results

Search for "correlation" in Full Text gives 622 result(s) in Beilstein Journal of Organic Chemistry. Showing first 200.

Development of N-F fluorinating agents and their fluorinations: Historical perspective

  • Teruo Umemoto,
  • Yuhao Yang and
  • Gerald B. Hammond

Beilstein J. Org. Chem. 2021, 17, 1752–1813, doi:10.3762/bjoc.17.123

Graphical Abstract
PDF
Album
Review
Published 27 Jul 2021

A systems-based framework to computationally describe putative transcription factors and signaling pathways regulating glycan biosynthesis

  • Theodore Groth,
  • Rudiyanto Gunawan and
  • Sriram Neelamegham

Beilstein J. Org. Chem. 2021, 17, 1712–1724, doi:10.3762/bjoc.17.119

Graphical Abstract
  • cancer type must be greater than the median RPKM expression of the TF across all 29 different cancer types; ii) the RNA expression of the TF and target gene should be correlated. To determine this, Cistrome first compares the selected TF–gene correlation with a null distribution computed by randomly
  • peaks [15][16]. In the current article, we passed the TF–gene relationships established in Cistrome Cancer DB to identify TFs potentially interacting with 341 glycogenes (Supporting Information File 3, Table S1). The two metrics for this selection were RP ≥ 0.5 and TF–glycogene expression correlation
  • carbohydrates. Mining TF–glycogene relationships in Cistrome Cancer DB Regulatory potential and gene correlation data were downloaded from the Cistrome Cancer DB in tab-delimited form (http://cistrome.org/CistromeCancer/CancerTarget/) [14]. TF–gene relationships were filtered for the 341 glycogenes in this
PDF
Album
Supp Info
Full Research Paper
Published 22 Jul 2021

Chemical approaches to discover the full potential of peptide nucleic acids in biomedical applications

  • Nikita Brodyagin,
  • Martins Katkevics,
  • Venubabu Kotikam,
  • Christopher A. Ryan and
  • Eriks Rozners

Beilstein J. Org. Chem. 2021, 17, 1641–1688, doi:10.3762/bjoc.17.116

Graphical Abstract
PDF
Album
Review
Published 19 Jul 2021

Methodologies for the synthesis of quaternary carbon centers via hydroalkylation of unactivated olefins: twenty years of advances

  • Thiago S. Silva and
  • Fernando Coelho

Beilstein J. Org. Chem. 2021, 17, 1565–1590, doi:10.3762/bjoc.17.112

Graphical Abstract
  • suggested that iridium serves as a π-Lewis acid (although one could propose a C–H activation pathway) that activates the olefin by coordination due to the correlation observed between the nature of the Ir counterion and the reaction yields. Radical-based approaches Olefin hydroalkylation via metal hydride
PDF
Album
Review
Published 07 Jul 2021

Chemical synthesis of C6-tetrazole ᴅ-mannose building blocks and access to a bioisostere of mannuronic acid 1-phosphate

  • Eleni Dimitriou and
  • Gavin J. Miller

Beilstein J. Org. Chem. 2021, 17, 1527–1532, doi:10.3762/bjoc.17.110

Graphical Abstract
  • of the PMB group on the tetrazole ring for each compound. For 11, a correlation of tetrazole Cq (δC = 150.4 ppm) with the benzylic protons of the PMB group (δH = 5.66 ppm, see Supporting Information File 1, Figure S3), was observable. Similar analysis for 12 indicated no such correlation. In order to
PDF
Album
Supp Info
Letter
Published 05 Jul 2021

Cascade intramolecular Prins/Friedel–Crafts cyclization for the synthesis of 4-aryltetralin-2-ols and 5-aryltetrahydro-5H-benzo[7]annulen-7-ols

  • Jie Zheng,
  • Shuyu Meng and
  • Quanrui Wang

Beilstein J. Org. Chem. 2021, 17, 1481–1489, doi:10.3762/bjoc.17.104

Graphical Abstract
  • 13C NMR chemical shift for C2 is expected to be in the range of 60 to 70 ppm and the assignment of H3 was based on the HSQC correlation between H3 and C2. Then, H1 and H2 could be assigned by COSY and HSQC experiments. Following that, NOE analysis was applied to analyze the relative cis- and trans
  • -configuration. If there is an NOE correlation between H1 and H3, and meanwhile H1 and H3 also have a strong NOE correlation with H2a, the compound is assigned to be cis-configured. Otherwise, it was assigned to be the trans-isomer (see Supporting Information File 1 for details). Having determined the suitable
PDF
Album
Supp Info
Full Research Paper
Published 22 Jun 2021

Analogs of the carotane antibiotic fulvoferruginin from submerged cultures of a Thai Marasmius sp.

  • Birthe Sandargo,
  • Leon Kaysan,
  • Rémy B. Teponno,
  • Christian Richter,
  • Benjarong Thongbai,
  • Frank Surup and
  • Marc Stadler

Beilstein J. Org. Chem. 2021, 17, 1385–1391, doi:10.3762/bjoc.17.97

Graphical Abstract
  • (δH 4.89) and H-13 (δH 1.01) in the COSY spectrum (Figure 2). Furthermore, the relative configurations of C-6 and C-10 were elucidated by the ROESY correlation (Figure 3) depicted between H-6 (δH 2.57) and H-10 (δH 2.75). All these correlations also support the structure of compound 2. Metabolite 4
PDF
Album
Supp Info
Full Research Paper
Published 04 Jun 2021

Antiviral therapy in shrimp through plant virus VLP containing VP28 dsRNA against WSSV

  • Santiago Ramos-Carreño,
  • Ivone Giffard-Mena,
  • Jose N. Zamudio-Ocadiz,
  • Alfredo Nuñez-Rivera,
  • Ricardo Valencia-Yañez,
  • Jaime Ruiz-Garcia,
  • Maria Teresa Viana and
  • Ruben D. Cadena-Nava

Beilstein J. Org. Chem. 2021, 17, 1360–1373, doi:10.3762/bjoc.17.95

Graphical Abstract
  • difficult. The correlation of the TEM and EMSA results suggests that the band in the agarose gel migrated slightly less than the wild type CCMV corresponds to, in multiple icosahedral capsids and short tubes with dsRNA. Similar results have been obtained with long ssRNA [42]. In contrast, the band that is
PDF
Album
Supp Info
Full Research Paper
Published 01 Jun 2021

A new glance at the chemosphere of macroalgal–bacterial interactions: In situ profiling of metabolites in symbiosis by mass spectrometry

  • Marine Vallet,
  • Filip Kaftan,
  • Veit Grabe,
  • Fatemeh Ghaderiardakani,
  • Simona Fenizia,
  • Aleš Svatoš,
  • Georg Pohnert and
  • Thomas Wichard

Beilstein J. Org. Chem. 2021, 17, 1313–1322, doi:10.3762/bjoc.17.91

Graphical Abstract
  • and between thallus and rhizoid tissues. Significant features were searched in the PCA loading plots and also in the pattern hunter plots obtained from a correlation analysis based on the Pearson correlation coefficient R. A one-way ANOVA with Fisher's LSD post hoc test (P-value < 0.05) was performed
PDF
Album
Supp Info
Full Research Paper
Published 19 May 2021

Stereoselective syntheses of 3-aminocyclooctanetriols and halocyclooctanetriols

  • Emine Salamci and
  • Yunus Zozik

Beilstein J. Org. Chem. 2021, 17, 705–710, doi:10.3762/bjoc.17.59

Graphical Abstract
  • correlation is due to the small coupling constant (J = 2.2 Hz). On the other hand, the resonance signal of H-3 appears as a doublet of doublets at 3.95 ppm with coupling constants of J = 8.6 and 2.2 Hz. The large coupling constant (J = 8.6 Hz) clearly supports the trans relation of the protons H-3 and H-4 and
  • at 5.62 ppm is strong. This strong correlation is due to the large coupling constant (J = 8.7 Hz). The fact that the proton H-4 appears as a doublet of doublet of doublets with coupling constants of J = 13.1, J = 8.7, and 3.3 Hz also supports the trans relation (J = 8.7 Hz) of the protons H-4 and H-3
PDF
Album
Supp Info
Full Research Paper
Published 11 Mar 2021

Menthyl esterification allows chiral resolution for the synthesis of artificial glutamate analogs

  • Kenji Morokuma,
  • Shuntaro Tsukamoto,
  • Kyosuke Mori,
  • Kei Miyako,
  • Ryuichi Sakai,
  • Raku Irie and
  • Masato Oikawa

Beilstein J. Org. Chem. 2021, 17, 540–550, doi:10.3762/bjoc.17.48

Graphical Abstract
  • important NOESY correlation observed for 10* is also shown in Scheme 4. The conformational analysis of the (2S)-isomer carried out by CONFLEX (MMFF94S), however, was not very encouraging since the four contiguous single bonds between the heterotricycle and the menthyl group were found to be freely rotating
PDF
Album
Supp Info
Full Research Paper
Published 24 Feb 2021

CF3-substituted carbocations: underexploited intermediates with great potential in modern synthetic chemistry

  • Anthony J. Fernandes,
  • Armen Panossian,
  • Bastien Michelet,
  • Agnès Martin-Mingot,
  • Frédéric R. Leroux and
  • Sébastien Thibaudeau

Beilstein J. Org. Chem. 2021, 17, 343–378, doi:10.3762/bjoc.17.32

Graphical Abstract
  • correlation, established as log(k) = f(σ+), gave a linear dependence of the rate with the σ+ parameters of the aryl substituents, with a behavior in agreement with the transient formation of a carbenium ion. The slope of the straight line, ρ+ = −7.46, reflects the very high electron demand induced by the CF3
  • obtained. Similarly, the nature of the aromatic substituent influenced the solvolysis rate, with an observed acceleration for substrates adorned with electron donor substituents and a deceleration for those carrying electron-withdrawing substituents. The Hammett–Brown correlation gave a straight line, with
  • ]. The Hammett–Brown correlation considering derivatives 34 (Figure 6) gave a linear free-energy correlation with ρ+ = −3.98, which is approximately half the value of those previously reported for the benzylic α-CF3-substituted tosylate derivatives 13 substituted by a methyl group (Figure 2) [43][48
PDF
Album
Review
Published 03 Feb 2021
Graphical Abstract
  • lack of correlation between the computed |VSOC|2 × exp[−(ΔEST2)] and the experimentally determined krISC values. The significantly higher experimental krISC can be explained by the presence of intermediate triplet states leading to second order spin-vibronic coupling to mediate rISC in 5CzTRZ [24
PDF
Album
Supp Info
Full Research Paper
Published 21 Jan 2021

Control over size, shape, and photonics of self-assembled organic nanocrystals

  • Chen Shahar,
  • Yaron Tidhar,
  • Yunmin Jung,
  • Haim Weissman,
  • Sidney R. Cohen,
  • Ronit Bitton,
  • Iddo Pinkas,
  • Gilad Haran and
  • Boris Rybtchinski

Beilstein J. Org. Chem. 2021, 17, 42–51, doi:10.3762/bjoc.17.5

Graphical Abstract
  • - and morphology-dependent properties arising from confinement effects and strong interactions between neighboring atoms [1][2][3]. The correlation between nanoparticle size and the related electronic and optical properties has extensively been studied, leading to applications in novel technologies and
PDF
Album
Supp Info
Full Research Paper
Published 06 Jan 2021

The fluorescence of a mercury probe based on osthol

  • Guangyan Luo,
  • Zhishu Zeng,
  • Lin Zhang,
  • Zhu Tao and
  • Qianjun Zhang

Beilstein J. Org. Chem. 2021, 17, 22–27, doi:10.3762/bjoc.17.3

Graphical Abstract
  • selectivity for Hg2+. The fluorescence intensity of OST showed a good linear correlation with the Hg2+ concentration (6.0 × 10−5 to 24.0 × 10−5 mol∙L−1, R2 = 0.9954), and the detection limit of the probe was 5.04 × 10−8 mol∙L−1, which can be used for the determination of Hg2+ traces. Keywords: fluorescence
PDF
Album
Supp Info
Full Research Paper
Published 05 Jan 2021

Molecular basis for protein–protein interactions

  • Brandon Charles Seychell and
  • Tobias Beck

Beilstein J. Org. Chem. 2021, 17, 1–10, doi:10.3762/bjoc.17.1

Graphical Abstract
  • strength dependence is β-lactamase and its protein inhibitor BLIP, where binding decreases significantly as the salt concentration increases [53]. Chen et al. analysed the structural and thermodynamic data of 113 heterodimeric complexes and discussed the correlation between binding affinity and amount of
PDF
Album
Review
Published 04 Jan 2021

Secondary metabolites of Bacillus subtilis impact the assembly of soil-derived semisynthetic bacterial communities

  • Heiko T. Kiesewalter,
  • Carlos N. Lozano-Andrade,
  • Mikael L. Strube and
  • Ákos T. Kovács

Beilstein J. Org. Chem. 2020, 16, 2983–2998, doi:10.3762/bjoc.16.248

Graphical Abstract
  • surfactin mutant. A similar but smaller correlation with two bacillaene mutant-treated communities was detectable as well. These results imply a negative impact of either surfactin or bacillaene on the four ASVs. Interestingly, the vector-based analysis suggests that, depending on the ASVs, the genus
  • diversity was estimated with the Shannon diversity index in the R package phyloseq [76]. The beta diversity was determined by dissimilarities among the samples with the Bray–Curtis distance and visualised in a nMDS with the R package vegan [78]. The correlation of individual ASVs on the overall bacterial
  • correlation. Abundance ratios for each genus and replicate (points) in the control community compared to the WT-treated (A) and to the sfp-treated community (B). Red-box plots highlight the statistical significance, which is defined as P ≤ 0.05 (*), P ≤ 0.01 (**), and P ≤ 0.001 (***). The relative abundance
PDF
Album
Supp Info
Full Research Paper
Published 04 Dec 2020

Changed reactivity of secondary hydroxy groups in C8-modified adenosine – lessons learned from silylation

  • Jennifer Frommer and
  • Sabine Müller

Beilstein J. Org. Chem. 2020, 16, 2854–2861, doi:10.3762/bjoc.16.234

Graphical Abstract
  • the evaluation. The H3’-signal was easily assigned owing to its HMBC correlation with C5’, which is missing for all of the other protons. Its distinct multiplicity in the two spectra in Figure 1 already indicates a different coupling environment in the two isomers. The merged signal of H2’ and 3’-OH
  • in Figure 1A reveals a HMBC correlation of both protons with C4’, but only H2’ shows a correlation with C1’. In Figure 1B, the OH signal shows a correlation with C1’, and, very importantly, not with C4’, which in combination with the distinct multiplicity of H3’ clearly indicates that the spectrum in
  • measurements. A) The merged 1H signal at 5.17 ppm results from the H2’ and an OH group, since the H3’ can be clearly identified through the HMBC correlation with C5’. The zoomed region shows the HMBC correlation of the OH group with C4’, which together with the weaker signal between H2’ and C1’ identifies this
PDF
Album
Supp Info
Full Research Paper
Published 23 Nov 2020

Nocarimidazoles C and D, antimicrobial alkanoylimidazoles from a coral-derived actinomycete Kocuria sp.: application of 1JC,H coupling constants for the unequivocal determination of substituted imidazoles and stereochemical diversity of anteisoalkyl chains in microbial metabolites

  • Md. Rokon Ul Karim,
  • Enjuro Harunari,
  • Amit Raj Sharma,
  • Naoya Oku,
  • Kazuaki Akasaka,
  • Daisuke Urabe,
  • Mada Triandala Sibero and
  • Yasuhiro Igarashi

Beilstein J. Org. Chem. 2020, 16, 2719–2727, doi:10.3762/bjoc.16.222

Graphical Abstract
  • -11/H-14, H-12/H-13) were defined by the analysis of the COSY spectrum (Figure 2). Meanwhile, HMBC correlations from the two methyl protons (H-13 and H-14) to well-resolved C-11, and C-12, along with a correlation from H-14 to C-10, allowed to assemble an anteisomethyl terminus from C-10 to C-14. The
  • correlation from H-2 to C-6 established the linkage between the chain part and the imidazole ring (Figure 2). The remaining question was whether the amino group is bound to C-2 or C-5 in the imidazole ring. A literature survey suggested a diagnostic use of 1JC,H coupling constants [23]. In imidazole and ʟ
  • of one doublet methyl and one methine signal. Two aliphatic fragments, H-7/H-8/H-9 and H-14/H-15, were identified from COSY correlation data. These fragments were then joined into a nonbranching linear alkyl chain by HMBC correlations from H-15 to C-13 and H-8 to C-10, though H-11/C-11 and H-12/C-12
PDF
Album
Supp Info
Full Research Paper
Published 05 Nov 2020

A heterobimetallic tetrahedron from a linear platinum(II)-bis(acetylide) metalloligand

  • Matthias Hardy,
  • Marianne Engeser and
  • Arne Lützen

Beilstein J. Org. Chem. 2020, 16, 2701–2708, doi:10.3762/bjoc.16.220

Graphical Abstract
  • , correlation of the proton. Low- and high-resolution electrospray ionization mass spectrometry (ESIMS) spectra were recorded on a Bruker Daltonic LTQ Orbitrap XL. The UV–vis spectrum was recorded on a Specord 200 spectrometer (Analytik Jena AG) at ambient temperature. 4-Ethynylaniline (1) [50], trans-[Pt(PBu3
PDF
Album
Supp Info
Full Research Paper
Published 03 Nov 2020

Optical detection of di- and triphosphate anions with mixed monolayer-protected gold nanoparticles containing zinc(II)–dipicolylamine complexes

  • Lena Reinke,
  • Julia Bartl,
  • Marcus Koch and
  • Stefan Kubik

Beilstein J. Org. Chem. 2020, 16, 2687–2700, doi:10.3762/bjoc.16.219

Graphical Abstract
  • to better control the properties. Future work will aim at establishing this correlation. In addition, the substrate scope of the mixed monolayer-protected AuNPs will be extended by introducing other receptor motifs. An attractive option would be the use of Schmuck’s guanidiniocarbonylpyrrole moiety
PDF
Album
Supp Info
Full Research Paper
Published 02 Nov 2020

Synthesis and characterization of S,N-heterotetracenes

  • Astrid Vogt,
  • Florian Henne,
  • Christoph Wetzel,
  • Elena Mena-Osteritz and
  • Peter Bäuerle

Beilstein J. Org. Chem. 2020, 16, 2636–2644, doi:10.3762/bjoc.16.214

Graphical Abstract
  • precursors and amines [11][12], the series of S,N-heteroacenes has been systematically extended from pentamer SN5 [13][14] up to a stable and still soluble S,N-heterotridecacene SN13 [7][15][16][17]. Correlation of, e.g., absorption or redox potentials vs conjugated chain length led to interesting structure
PDF
Album
Supp Info
Full Research Paper
Published 26 Oct 2020

Anion exchange resins in phosphate form as versatile carriers for the reactions catalyzed by nucleoside phosphorylases

  • Julia N. Artsemyeva,
  • Ekaterina A. Remeeva,
  • Tatiana N. Buravskaya,
  • Irina D. Konstantinova,
  • Roman S. Esipov,
  • Anatoly I. Miroshnikov,
  • Natalia M. Litvinko and
  • Igor A. Mikhailopulo

Beilstein J. Org. Chem. 2020, 16, 2607–2622, doi:10.3762/bjoc.16.212

Graphical Abstract
  • : 87.90 (C1′), 73.48 (C2′), 70.61 (C3′), 85.86 (C4′), 61.63 (C5′); furfuryl fragment: 141.81 (correlation with the proton resonance at 7.56 ppm), 110.43 (correlation with the proton resonance at 6.38 ppm), 106.63 (correlation with the proton resonance at 6.25 ppm), the C1-ipso at 152.87 and the CH2
PDF
Album
Supp Info
Full Research Paper
Published 22 Oct 2020

Synthesis of 4-substituted azopyridine-functionalized Ni(II)-porphyrins as molecular spin switches

  • Jannis Ludwig,
  • Tobias Moje,
  • Fynn Röhricht and
  • Rainer Herges

Beilstein J. Org. Chem. 2020, 16, 2589–2597, doi:10.3762/bjoc.16.210

Graphical Abstract
  • state. 4-Substituted pyridines exhibit a distinguished correlation between basicity and coordination strength as axial ligands with Ni-porphyrins [12]. Hence, Hammet σ values might be used to predict and to systematically optimize the performance of the spin switch. In previous studies we have shown
PDF
Album
Supp Info
Full Research Paper
Published 21 Oct 2020

Comparative ligand structural analytics illustrated on variably glycosylated MUC1 antigen–antibody binding

  • Christopher B. Barnett,
  • Tharindu Senapathi and
  • Kevin J. Naidoo

Beilstein J. Org. Chem. 2020, 16, 2540–2550, doi:10.3762/bjoc.16.206

Graphical Abstract
  • but this shows no correlation to the effect of glycosylation, for example, Pro6, Ala7 (Figure S1 and S2 in Supporting Information File 1), and finally, the conformational preference seen for glycosylation in solution aligns with the preference seen for both bound antigens, for example, Asp3 and Thr4
PDF
Album
Supp Info
Full Research Paper
Published 13 Oct 2020
Other Beilstein-Institut Open Science Activities