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Search for "ECD calculation" in Full Text gives 12 result(s) in Beilstein Journal of Organic Chemistry.
Five new sesquiterpenoids from agarwood of Aquilaria sinensis
Beilstein J. Org. Chem. 2023, 19, 998–1007, doi:10.3762/bjoc.19.75
- by direct ECD calculation of (7R,10R,11S)-5. The results show that the spectrum of 5b agrees well with the experimental spectrum of 5 (Figure 4), showing the absolute configuration of 5 to be 7R,10R,11S. Thus, the structure of 5, named aquisinenoid J, was finally identified. According to our previous
Non-peptide compounds from Kronopolites svenhedini (Verhoeff) and their antitumor and iNOS inhibitory activities
Beilstein J. Org. Chem. 2023, 19, 789–799, doi:10.3762/bjoc.19.59
- molecules were isolated from the millipede Kronopolites svenhedini (Verhoeff), and their structures were characterized using spectroscopic and ECD calculation methods. Biological evaluation of compounds 3‒5 showed inhibitory activities against LPS-induced iNOS in RAW264.7 cells. These findings contribute
Sinensiols H–J, three new lignan derivatives from Selaginella sinensis (Desv.) Spring
Beilstein J. Org. Chem. 2022, 18, 1410–1415, doi:10.3762/bjoc.18.146
- basis of 1D and 2D NMR spectroscopy as well as high-resolution mass spectrometry. The absolute configuration of 1 was established by ECD calculation. Compounds 2 and 3 represent rare examples of naturally occurring 9,9'-bisnorlignans. All the isolated compounds were assayed for their inhibitory effects
- and calculated ECD spectra of 1. 1H NMR and 13C NMR data of compounds 1–3 (δ in ppm and J in Hz). Inhibitory effects of compounds 1–6 on LPS-stimulated NO production. Supporting Information Supporting Information File 284: ECD calculation method of compound 1 and HPLC analysis of 3 and NMR, MS, and
A Streptomyces P450 enzyme dimerizes isoflavones from plants
Beilstein J. Org. Chem. 2022, 18, 1107–1115, doi:10.3762/bjoc.18.113
- compound for calculation of ABTS-reducing activity (in %). Computational ECD calculation of compound 1 Merck molecular force field (MMFF) and DFT as well as TDDFT calculations were carried out with the Spartan 14 software (Wavefunction Inc.) and the Gaussian 16 program [41], respectively. Conformers within
Anti-inflammatory aromadendrane- and cadinane-type sesquiterpenoids from the South China Sea sponge Acanthella cavernosa
Beilstein J. Org. Chem. 2022, 18, 916–925, doi:10.3762/bjoc.18.91
- product of squamulosone [aromadendr-1(10)-en-9-one] by the fungus Curvularia lunata ATCC 12017 [19], indicating (+)-1 and (−)-1 were enantiomeric each other. To secure the absolute configuration of optically pure (+)-1, a TDDFT-ECD calculation, which has proven to be a reliable tool for the absolute
- (J in Hz) and 13C NMR data of compounds (+)-1, 4, and 5. Supporting Information Supporting Information File 160: HPLC chromatograms of 4 and 5, chiral separation of 4 and 5, X-ray crystallographic data for 2, spectra of compounds (+)-1, 4 and 5, TDDFT-ECD calculation of compound (+)-1
A cyclopeptide and three oligomycin-class polyketides produced by an underexplored actinomycete of the genus Pseudosporangium
Beilstein J. Org. Chem. 2020, 16, 1100–1110, doi:10.3762/bjoc.16.97
- -acetyl-ʟ-Tyr-ʟ-Pro-ʟ-Trp, was determined by a combination of spectroscopic analyses, chemical derivatization, ECD calculation, and DFT-based theoretical chemical shift calculation, revealing the presence of an (Sa)-axial chirality around the biaryl bond. Compounds 2–4 lacked hydroxylation on the side
- shielding tensor of TMS calculated at the same level of theory with σx. For the ECD calculation, single-point energies were recalculated at the M06-2X/6-311+G(d,p) level of theory and solvation effects were included using the PCM solvation model (MeCN) to afford 6 conformers within 3.0 kcal/mol from the
Correction: Varioloid A, a new indolyl-6,10b-dihydro-5aH-[1]benzofuro[2,3-b]indole derivative from the marine alga-derived endophytic fungus Paecilomyces variotii EN-291
Beilstein J. Org. Chem. 2018, 14, 2394–2395, doi:10.3762/bjoc.14.215
- benzenoid derivatives; cytotoxicity; marine alga-derived fungus; Paecilomyces variotii; TDDFT-ECD calculation; The authors wish to rename compounds 1 and 2 (shown in Figure 1 of the original article [1]) as varioloids C and D, respectively (Figure 1), as the synonyms varioloids A and B have already been
Polarization spectroscopy methods in the determination of interactions of small molecules with nucleic acids – tutorial
Beilstein J. Org. Chem. 2018, 14, 84–105, doi:10.3762/bjoc.14.5
Biomimetic synthesis and HPLC–ECD analysis of the isomers of dracocephins A and B
Beilstein J. Org. Chem. 2016, 12, 2523–2534, doi:10.3762/bjoc.12.247
- and TDDFT–ECD calculations. The synthesized flavonoid alkaloids were further characterized by physicochemical and in vitro pharmacological studies. Keywords: absolute configuration; Dracocephalum rupestre; dracocephins A–B; ECD calculation; flavonoid alkaloids; HPLC–ECD; Introduction Flavonoid
- the stereochemical studies of flavanoid alkaloids, the solution TDDFT–ECD calculation method [6] was applied to 2a–d and 3a–d. For the validation of our computational approach on flavonoids, the ECD spectra of (R)-naringenin ((R)-1), the building blocks of dracocephins A and B, were calculated first
- , contradicts the previously published results [2]. From the ECD calculation point of view, the differences in the HPLC ECD spectra of the epimers (2R,5’’R)-2d and (2R,5’’S)-2a were not sufficient and the calculation results were not consistent enough to allow the revision of the previous configurational
New furoisocoumarins and isocoumarins from the mangrove endophytic fungus Aspergillus sp. 085242
Beilstein J. Org. Chem. 2016, 12, 2077–2085, doi:10.3762/bjoc.12.196
- configuration of compound 2 was unambiguously determined by X-ray structure analysis and ECD calculation. Moreover, the absolute configurations of compounds 3–5 were assigned by comparison of their ECD spectra with isocoumarins described in the literature. Asperisocoumarins C and D (3 and 4) were fully
Varioloid A, a new indolyl-6,10b-dihydro-5aH-[1]benzofuro[2,3-b]indole derivative from the marine alga-derived endophytic fungus Paecilomyces variotii EN-291
Beilstein J. Org. Chem. 2016, 12, 2012–2018, doi:10.3762/bjoc.12.188
- varioloid B (2). Both compounds 1 and 2 exhibited cytotoxicity against A549, HCT116, and HepG2 cell lines, with IC50 values ranging from 2.6 to 8.2 µg/mL. Keywords: bisindolyl benzenoid derivatives; cytotoxicity; marine alga-derived fungus; Paecilomyces variotii; TDDFT-ECD calculation; Introduction The
Preparation of neuroprotective condensed 1,4-benzoxazepines by regio- and diastereoselective domino Knoevenagel–[1,5]-hydride shift cyclization reaction
Beilstein J. Org. Chem. 2014, 10, 2594–2602, doi:10.3762/bjoc.10.272
- . Separated enantiomers of the products were characterized by HPLC-ECD data, which allowed their configurational assignment on the basis of TDDFT-ECD calculation of the solution conformers. Two compounds showed neuroprotective activities against hydrogen peroxide (H2O2) or β-amyloid25–35 (Aβ25–35)-induced
- cellular injuries in human neuroblastoma SH-SY5Y cells in the range of those of positive controls. Keywords: 1,4-benzoxazepine; diastereoselective domino Knoevenagel–[1,5]-hydride shift cyclization; neuroprotective; tert-amino effect; TDDFT-ECD calculation; Introduction The 1,4-benzoxazepine structural
- ). TDDFT-ECD calculation was proved an efficient method to determine the absolute configuration of separated stereoisomers of bioactive synthetic [19] and natural derivatives [20][21] on the basis of their HPLC-ECD spectra. For the configurational assignment of the separated enantiomers, TDDFT-ECD
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