485 research outputs found
Density-orbital embedding theory
In the article density-orbital embedding (DOE) theory is proposed. DOE is based on the concept of density orbital (DO), which is a generalization of the square root of the density for real functions and fractional electron numbers. The basic feature of DOE is the representation of the total supermolecular density Οs as the square of the sum of the DO Οa, which represents the active subsystem A and the square root of the frozen density Οf of the environment F. The correct Οs is obtained with Οa being negative in the regions in which Οf might exceed Οs. This makes it possible to obtain the correct Οs with a broad range of the input frozen densities Οf so that DOE resolves the problem of the frozen-density admissibility of the current frozen-density embedding theory. The DOE Euler equation for the DO Οa is derived with the characteristic embedding potential representing the effect of the environment. The DO square Οa2 is determined from the orbitals of the effective Kohn-Sham (KS) system. Self-consistent solution of the corresponding one-electron KS equations yields not only Οa2, but also the DO Οa itself. Β© 2010 The American Physical Society
The web-based information system for small and medium enterprises of Tomsk region
This paper presents the web enabled automated information data support system of small and medium-sized enterprises of Tomsk region. We define the purpose and application field of the system. In addition, we build a generic architecture and find system functions
ΠΠΊΡΠΏΠ΅ΡΠΈΠΌΠ΅Π½ΡΠ°Π»ΡΠ½Ρ ΡΠ° ΡΠ΅ΠΎΡΠ΅ΡΠΈΡΠ½Ρ Π΄ΠΎΡΠ»ΡΠ΄ΠΆΠ΅Π½Π½Ρ ΡΠ°ΡΡΠΎΠΌΠ΅ΡΡΡ ΡΠ΅ΡΠ΅Π΄ 3-Π·Π°ΠΌΡΡΠ΅Π½ΠΈΡ 2-ΠΌΠ΅ΡΠΈΠ»Ρ ΡΠ½ΠΎΠ»ΡΠ½-4(1H)-ΠΎΠ½ΡΠ²
4-Hydroxy-/4-oxo tautomerism in the series of 3-substituted 2-methyl-quinolin-4(1H)-ones has been studied by 13C NMR-spectroscopy and quantum-chemical methods in various approximations (restricted Hartree-Fock method, DFT and MP2) for the isolated molecules and for solutions using empirical correction of effects for solvents (PCM COSMO procedure). Substituents that are different in their nature have no significant influence on the value of the chemical shift of carbon in position C4 of the quinolone cycle. The only exception is the carbon shielding associated with the bromine atom in the molecule of 3-bromo-2-methyl-1,4-dihydroquinoline-4-one. Significant deshielding detected in all cases in 13C NMR-spectra of the carbon nuclei in position 4 of the ring is in favour of the existence of all derivatives studied as 4-oxo forms in DMSO-d6 solution. The experimental and calculated values for the chemical shift of carbon in position C4 of 4-oxo and 4-hydroxy isomers differ considerably and can be used as a criterion for assigning quinolin-4 (1H)-ones to a particular tautomeric form.Π‘ ΠΏΠΎΠΌΠΎΡΡΡ Π―ΠΠ 13Π‘ ΡΠΏΠ΅ΠΊΡΡΠΎΡΠΊΠΎΠΏΠΈΠΈ ΠΈ ΠΊΠ²Π°Π½ΡΠΎΠ²ΠΎ-Ρ
ΠΈΠΌΠΈΡΠ΅ΡΠΊΠΈΠΌΠΈ ΠΌΠ΅ΡΠΎΠ΄Π°ΠΌΠΈ Π² ΡΠ°Π·Π»ΠΈΡΠ½ΡΡ
ΠΏΡΠΈΠ±Π»ΠΈΠΆΠ΅Π½ΠΈΡΡ
(ΠΎΠ³ΡΠ°Π½ΠΈΡΠ΅Π½Π½ΡΠΉ ΠΌΠ΅ΡΠΎΠ΄ Π₯Π°ΡΡΡΠΈ-Π€ΠΎΠΊΠ°, DFT ΠΈ ΠΠ 2) Π΄Π»Ρ ΠΈΠ·ΠΎΠ»ΠΈΡΠΎΠ²Π°Π½Π½ΡΡ
ΠΌΠΎΠ»Π΅ΠΊΡΠ» ΠΈ ΡΠ°ΡΡΠ²ΠΎΡΠΎΠ² Ρ ΠΈΡΠΏΠΎΠ»ΡΠ·ΠΎΠ²Π°Π½ΠΈΠ΅ΠΌ ΡΠΌΠΏΠΈΡΠΈΡΠ΅ΡΠΊΠΎΠΉ ΠΊΠΎΡΡΠ΅ΠΊΡΠΈΠΈ ΡΡΡΠ΅ΠΊΡΠΎΠ² ΡΠ°ΡΡΠ²ΠΎΡΠΈΡΠ΅Π»Π΅ΠΉ (ΠΏΡΠΎΡΠ΅Π΄ΡΡΠ° Π Π‘Π COSMO) ΠΈΡΡΠ»Π΅Π΄ΠΎΠ²Π°Π½Π° 4-Π³ΠΈΠ΄ΡΠΎΠΊΡΠΈ 4-ΠΎΠΊΡΠΎ-ΡΠ°ΡΡΠΎΠΌΠ΅ΡΠΈΡ Π² ΡΡΠ΄Ρ ΠΏΡΠΎΠΈΠ·Π²ΠΎΠ΄Π½ΡΡ
3-Π·Π°ΠΌΠ΅ΡΠ΅Π½Π½ΡΡ
2-ΠΌΠ΅ΡΠΈΠ»Ρ
ΠΈΠ½ΠΎΠ»ΠΈΠ½-4(1Π)-ΠΎΠ½ΠΎΠ². Π Π°Π·Π»ΠΈΡΠ½ΡΠ΅ ΠΏΠΎ ΡΠ²ΠΎΠ΅ΠΌΡ Ρ
Π°ΡΠ°ΠΊΡΠ΅ΡΡ Π·Π°ΠΌΠ΅ΡΡΠΈΡΠ΅Π»ΠΈ Π½Π΅ ΠΎΠΊΠ°Π·ΡΠ²Π°ΡΡ ΡΡΡΠ΅ΡΡΠ²Π΅Π½Π½ΠΎΠ³ΠΎ Π²Π»ΠΈΡΠ½ΠΈΡ Π½Π° Π·Π½Π°ΡΠ΅Π½ΠΈΠ΅ Ρ
ΠΈΠΌΠΈΡΠ΅ΡΠΊΠΎΠ³ΠΎ ΡΠ΄Π²ΠΈΠ³Π° ΡΠ³Π»Π΅ΡΠΎΠ΄Π° Π² ΠΏΠΎΠ»ΠΎΠΆΠ΅Π½ΠΈΠΈ Π‘4 Ρ
ΠΈΠ½ΠΎΠ»ΠΎΠ½ΠΎΠ²ΠΎΠ³ΠΎ ΡΠΈΠΊΠ»Π°. ΠΡΠΊΠ»ΡΡΠ΅Π½ΠΈΠ΅ ΡΠΎΡΡΠ°Π²Π»ΡΠ΅Ρ Π»ΠΈΡΡ ΡΠΊΡΠ°Π½ΠΈΡΠΎΠ²Π°Π½ΠΈΠ΅ ΡΠ³Π»Π΅ΡΠΎΠ΄Π°, ΡΠ²ΡΠ·Π°Π½Π½ΠΎΠ³ΠΎ Ρ Π°ΡΠΎΠΌΠΎΠΌ Π±ΡΠΎΠΌΠ° Π² ΠΌΠΎΠ»Π΅ΠΊΡΠ»Π΅ 3-Π±ΡΠΎΠΌΠΎ-2-ΠΌΠ΅ΡΠΈΠ»-1,4-Π΄ΠΈΠ³ΠΈΠ΄ΡΠΎΡ
ΠΈΠ½ΠΎΠ»ΠΈΠ½-4-oΠ½Π°. ΠΠ½Π°ΡΠΈΡΠ΅Π»ΡΠ½ΠΎΠ΅ Π΄Π΅Π·ΡΠΊΡΠ°Π½ΠΈΡΠΎΠ²Π°Π½ΠΈΠ΅, ΠΎΠ±Π½Π°ΡΡΠΆΠ΅Π½Π½ΠΎΠ΅ Π²ΠΎ Π²ΡΠ΅Ρ
ΡΠ»ΡΡΠ°ΡΡ
Π² ΡΠΏΠ΅ΠΊΡΡΠ°Ρ
Π―ΠΠ 13Π‘ Π΄Π»Ρ ΡΠ΄Π΅Ρ ΡΠ³Π»Π΅ΡΠΎΠ΄Π° Π² 4-ΠΎΠΌ ΠΏΠΎΠ»ΠΎΠΆΠ΅Π½ΠΈΠΈ ΠΊΠΎΠ»ΡΡΠ°, Π³ΠΎΠ²ΠΎΡΠΈΡ Π² ΠΏΠΎΠ»ΡΠ·Ρ ΡΡΡΠ΅ΡΡΠ²ΠΎΠ²Π°Π½ΠΈΡ Π²ΡΠ΅Ρ
ΠΈΡΡΠ»Π΅Π΄ΠΎΠ²Π°Π½Π½ΡΡ
ΠΏΡΠΎΠΈΠ·Π²ΠΎΠ΄Π½ΡΡ
Π² ΡΠ°ΡΡΠ²ΠΎΡΠ΅ Π² DMSO-d6 Π² Π²ΠΈΠ΄Π΅ 4-ΠΎΠΊΡΠΎ-ΡΠΎΡΠΌ. ΠΠΊΡΠΏΠ΅ΡΠΈΠΌΠ΅Π½ΡΠ°Π»ΡΠ½ΡΠ΅ ΠΈ ΡΠ°ΡΡΠ΅ΡΠ½ΡΠ΅ Π·Π½Π°ΡΠ΅Π½ΠΈΡ Ρ
ΠΈΠΌΠΈΡΠ΅ΡΠΊΠΎΠ³ΠΎ ΡΠ΄Π²ΠΈΠ³Π° Π΄Π»Ρ ΡΠ³Π»Π΅ΡΠΎΠ΄Π° Π² ΠΏΠΎΠ»ΠΎΠΆΠ΅Π½ΠΈΠΈ Π‘4 Π΄Π»Ρ 4-ΠΎΠΊΡΠΎ- ΠΈ 4-Π³ΠΈΠ΄ΡΠΎΠΊΡΠΈ-ΠΈΠ·ΠΎΠΌΠ΅ΡΠΎΠ² Π·Π°ΠΌΠ΅ΡΠ½ΠΎ ΠΎΡΠ»ΠΈΡΠ°ΡΡΡΡ ΠΈ ΠΌΠΎΠ³ΡΡ Π±ΡΡΡ ΠΈΡΠΏΠΎΠ»ΡΠ·ΠΎΠ²Π°Π½Ρ Π² ΠΊΠ°ΡΠ΅ΡΡΠ²Π΅ ΠΊΡΠΈΡΠ΅ΡΠΈΡ Π΄Π»Ρ ΠΎΡΠ½Π΅ΡΠ΅Π½ΠΈΡ Ρ
ΠΈΠ½ΠΎΠ»ΠΈΠ½-4(1Π)-ΠΎΠ½ΠΎΠ² ΠΊ ΡΠΎΠΉ ΠΈΠ»ΠΈ ΠΈΠ½ΠΎΠΉ ΡΠ°ΡΡΠΎΠΌΠ΅ΡΠ½ΠΎΠΉ ΡΠΎΡΠΌΠ΅.ΠΠ° Π΄ΠΎΠΏΠΎΠΌΠΎΠ³ΠΎΡ Π―ΠΠ 13Π‘ ΡΠΏΠ΅ΠΊΡΡΠΎΡΠΊΠΎΠΏΡΡ Ρ ΠΊΠ²Π°Π½ΡΠΎΠ²ΠΎ-Ρ
ΡΠΌΡΡΠ½ΠΈΠΌΠΈ ΠΌΠ΅ΡΠΎΠ΄Π°ΠΌΠΈ Π² ΡΡΠ·Π½ΠΈΡ
Π½Π°Π±Π»ΠΈΠΆΠ΅Π½Π½ΡΡ
(ΠΎΠ±ΠΌΠ΅ΠΆΠ΅Π½ΠΈΠΉ ΠΌΠ΅ΡΠΎΠ΄ Π₯Π°ΡΡΡΡ-Π€ΠΎΠΊΠ°, DFT Ρ ΠΠ 2) Π΄Π»Ρ ΡΠ·ΠΎΠ»ΡΠΎΠ²Π°Π½ΠΈΡ
ΠΌΠΎΠ»Π΅ΠΊΡΠ» Ρ ΡΠΎΠ·ΡΠΈΠ½ΡΠ² Π· Π²ΠΈΠΊΠΎΡΠΈΡΡΠ°Π½Π½ΡΠΌ Π΅ΠΌΠΏΡΡΠΈΡΠ½ΠΎΡ ΠΊΠΎΡΠ΅ΠΊΡΡΡ Π΅ΡΠ΅ΠΊΡΡΠ² ΡΠΎΠ·ΡΠΈΠ½Π½ΠΈΠΊΡΠ² (ΠΏΡΠΎΡΠ΅Π΄ΡΡΠ° Π Π‘Π COSMO) Π΄ΠΎΡΠ»ΡΠ΄ΠΆΠ΅Π½Π° 4-Π³ΡΠ΄ΡΠΎΠΊΡΠΈ ΠΎΠΊΡΠΎ-ΡΠ°ΡΡΠΎΠΌΠ΅ΡΡΡ Π² ΡΡΠ΄Ρ ΠΏΠΎΡ
ΡΠ΄Π½ΠΈΡ
3-Π·Π°ΠΌΡΡΠ΅Π½ΠΈΡ
2-ΠΌΠ΅ΡΠΈΠ»Ρ
ΡΠ½ΠΎΠ»ΡΠ½-4(1Π)-ΠΎΠ½ΡΠ². Π ΡΠ·Π½Ρ Π·Π° ΡΠ²ΠΎΡΠΌ Ρ
Π°ΡΠ°ΠΊΡΠ΅ΡΠΎΠΌ Π·Π°ΠΌΡΡΠ½ΠΈΠΊΠΈ Π½Π΅ ΡΠΈΠ½ΡΡΡ ΡΡΡΠΎΡΠ½ΠΎΠ³ΠΎ Π²ΠΏΠ»ΠΈΠ²Ρ Π½Π° Π·Π½Π°ΡΠ΅Π½Π½Ρ Ρ
ΡΠΌΡΡΠ½ΠΎΠ³ΠΎ Π·ΡΡΠ²Ρ Π²ΡΠ³Π»Π΅ΡΡ Π² ΠΏΠΎΠ»ΠΎΠΆΠ΅Π½Π½Ρ Π‘4 Ρ
ΡΠ½ΠΎΠ»ΠΎΠ½ΠΎΠ²ΠΎΠ³ΠΎ ΡΠΈΠΊΠ»Ρ. ΠΠΈΠ½ΡΡΠΎΠΊ ΡΡΠ°Π½ΠΎΠ²ΠΈΡΡ Π»ΠΈΡΠ΅ Π΅ΠΊΡΠ°Π½ΡΠ²Π°Π½Π½Ρ Π²ΡΠ³Π»Π΅ΡΡ, ΠΏΠΎΠ²βΡΠ·Π°Π½ΠΎΠ³ΠΎ Π· Π°ΡΠΎΠΌΠΎΠΌ Π±ΡΠΎΠΌΡ Π² ΠΌΠΎΠ»Π΅ΠΊΡΠ»Ρ 3-Π±ΡΠΎΠΌΠΎ-2-ΠΌΠ΅ΡΠΈΠ»-1,4-Π΄ΠΈΠ³ΡΠ΄ΡΠΎΡ
ΡΠ½ΠΎΠ»ΡΠ½-4-oΠ½Ρ. ΠΠ½Π°ΡΠ½Π΅ Π΄Π΅Π·Π΅ΠΊΡΠ°Π½ΡΠ²Π°Π½Π½Ρ Π²ΠΈΡΠ²Π»Π΅Π½Π΅ Ρ Π²ΡΡΡ
Π²ΠΈΠΏΠ°Π΄ΠΊΠ°Ρ
Ρ ΡΠΏΠ΅ΠΊΡΡΠ°Ρ
Π―ΠΠ 13Π‘ Π΄Π»Ρ ΡΠ΄Π΅Ρ Π²ΡΠ³Π»Π΅ΡΡ Π² 4-ΠΌΡ ΠΏΠΎΠ»ΠΎΠΆΠ΅Π½Π½Ρ ΠΊΡΠ»ΡΡΡ Π²ΠΊΠ°Π·ΡΡ Π½Π° ΠΊΠΎΡΠΈΡΡΡ ΡΡΠ½ΡΠ²Π°Π½Π½Ρ Π²ΡΡΡ
Π΄ΠΎΡΠ»ΡΠ΄ΠΆΠ΅Π½ΠΈΡ
ΠΏΠΎΡ
ΡΠ΄Π½ΠΈΡ
Ρ ΡΠΎΠ·ΡΠΈΠ½Ρ Π² DMSO-d6 Ρ Π²ΠΈΠ³Π»ΡΠ΄Ρ 4-ΠΎΠΊΡΠΎ-ΡΠΎΡΠΌ. ΠΠΊΡΠΏΠ΅ΡΠΈΠΌΠ΅Π½ΡΠ°Π»ΡΠ½Ρ ΡΠ° ΡΠΎΠ·ΡΠ°Ρ
ΡΠ½ΠΊΠΎΠ²Ρ Π·Π½Π°ΡΠ΅Π½Π½Ρ Ρ
ΡΠΌΡΡΠ½ΠΎΠ³ΠΎ Π·ΡΡΠ²Ρ Π΄Π»Ρ Π²ΡΠ³Π»Π΅ΡΡ Π² ΠΏΠΎΠ»ΠΎΠΆΠ΅Π½Π½Ρ Π‘4 Π΄Π»Ρ 4-ΠΎΠΊΡΠΎ- Ρ 4-Π³ΡΠ΄ΡΠΎΠΊΡΠΈ-ΡΠ·ΠΎΠΌΠ΅ΡΡΠ² ΠΏΠΎΠΌΡΡΠ½ΠΎ Π²ΡΠ΄ΡΡΠ·Π½ΡΡΡΡΡΡ Ρ ΠΌΠΎΠΆΡΡΡ Π±ΡΡΠΈ Π²ΠΈΠΊΠΎΡΠΈΡΡΠ°Π½Ρ Π² ΡΠΊΠΎΡΡΡ ΠΊΡΠΈΡΠ΅ΡΡΡ Π΄Π»Ρ Π²ΡΠ΄Π½Π΅ΡΠ΅Π½Π½Ρ Ρ
ΡΠ½ΠΎΠ»ΡΠ½-4 (1Π)-ΠΎΠ½ΡΠ² Π΄ΠΎ ΡΡΡΡ ΡΠΈ ΡΠ½ΡΠΎΡ ΡΠ°ΡΡΠΎΠΌΠ΅ΡΠ½ΠΎΡ ΡΠΎΡΠΌΠΈ
Π‘ΠΈΠ½ΡΠ΅Π· Ρ ΠΊΠΎΠΌΠΏβΡΡΠ΅ΡΠ½ΠΈΠΉ ΡΠΊΡΠΈΠ½ΡΠ½Π³ Π½ΠΎΠ²ΠΈΡ 2-ΠΌΠ΅ΡΠΈΠ»Ρ ΡΠ½ΠΎΠ»ΡΠ½-4-ΠΎΠ½ΡΠ², Π·Π²βΡΠ·Π°Π½ΠΈΡ Π· ΠΏΡΡΠ°Π·ΠΎΠ»ΠΎΠ½-5-ΠΎΠ½ΠΎΠ²ΠΈΠΌ ΡΡΠ°Π³ΠΌΠ΅Π½ΡΠΎΠΌ
The 1,3-dicarbonyl derivatives of 2-methyl-1,4-dihydroquinoline-4-one have been synthesized by alkylation of methylene active compounds with 3-dimethylaminomethyl-2-methyl-1,4-dihydroquinoline-4-one. These compounds are the convenient starting material for creating the new chemical libraries in the series of 3-heteryl substituted 2-methyl-1,4-dihydroquinoline-4-ones. In this work the examples of the synthesis of new quinolone-pyrazolone systems are presented. Their condensation with hydrazine hydrate resulted in the new derivatives of 2-methyl-3-[(5-oxo-4,5-dihydro-1H-pyrazol-4-yl)methyl]-1,4-dihydroquinolin-4-ones. The estimation of novelty of the compounds obtained in such chemical databases as PubChem, ChemBl, Spresi has shown that these substances are not present in these sources, and the chemical scaffold β quinolone bound via the methylene bridge with azoles is new. Determination of 2D similarity of the compounds synthesized by standard molecular descriptors with the biologically active structures in the ChemBl_20 database has shown the uniqueness of a new quinolone scaffold and the potential anti-inflammatory activity for compounds of this series. The molecular similarity has been determined using the ChemAxon software (JKlustor, Instant JChem).ΠΠ»ΠΊΠΈΠ»ΠΈΡΠΎΠ²Π°Π½ΠΈΠ΅ΠΌ 3-Π΄ΠΈΠΌΠ΅ΡΠΈΠ»Π°ΠΌΠΈΠ½ΠΎΠΌΠ΅ΡΠΈΠ»-2-ΠΌΠ΅ΡΠΈΠ»-1,4-Π΄ΠΈΠ³ΠΈΠ΄ΡΠΎΡ
ΠΈΠ½ΠΎΠ»ΠΈΠ½-4-ΠΎΠ½ΠΎΠΌ ΠΌΠ΅ΡΠΈΠ»Π΅Π½Π°ΠΊΡΠΈΠ²Π½ΡΡ
ΡΠΎΠ΅Π΄ΠΈ- Π½Π΅Π½ΠΈΠΉ Π±ΡΠ»ΠΈ ΡΠΈΠ½ΡΠ΅Π·ΠΈΡΠΎΠ²Π°Π½Ρ 1,3-Π΄ΠΈΠΊΠ°ΡΠ±ΠΎΠ½ΠΈΠ»ΡΠ½ΡΠ΅ ΠΏΡΠΎΠΈΠ·Π²ΠΎΠ΄Π½ΡΠ΅ 2-ΠΌΠ΅ΡΠΈΠ»-1,4-Π΄ΠΈΠ³ΠΈΠ΄ΡΠΎΡ
ΠΈΠ½ΠΎΠ»ΠΈΠ½-4-ΠΎΠ½Π°. ΠΠ°Π½- Π½ΡΠ΅ ΡΠΎΠ΅Π΄ΠΈΠ½Π΅Π½ΠΈΡ ΡΠ²Π»ΡΡΡΡΡ ΡΠ΄ΠΎΠ±Π½ΡΠΌ ΡΡΠ°ΡΡΠΎΠ²ΡΠΌ ΠΌΠ°ΡΠ΅ΡΠΈΠ°Π»ΠΎΠΌ Π΄Π»Ρ ΡΠΎΠ·Π΄Π°Π½ΠΈΡ Π±ΠΈΠ±Π»ΠΈΠΎΡΠ΅ΠΊ Π² ΡΡΠ΄Ρ 3-Π³Π΅ΡΠ΅ΡΠΈΠ»Π·Π°ΠΌΠ΅ΡΠ΅Π½Π½ΡΡ
2-ΠΌΠ΅ΡΠΈΠ»-1,4-Π΄ΠΈΠ³ΠΈΠ΄ΡΠΎΡ
ΠΈΠ½ΠΎΠ»ΠΈΠ½-4-ΠΎΠ½ΠΎΠ². Π ΡΠ°Π±ΠΎΡΠ΅ ΠΏΡΠΈΠ²Π΅Π΄Π΅Π½Ρ ΠΏΡΠΈΠΌΠ΅ΡΡ ΡΠΈΠ½ΡΠ΅Π·Π° Π½ΠΎΠ²ΡΡ
Ρ
ΠΈΠ½ΠΎΠ»ΠΎΠ½-ΠΏΠΈΡΠ°Π·ΠΎΠ»ΠΎΠ½ΠΎΠ²ΡΡ
ΡΠΈΡΡΠ΅ΠΌ. ΠΠΎΠ½Π΄Π΅Π½ΡΠ°ΡΠΈΠ΅ΠΉ Π°Π»ΠΊΠΈΠ»ΠΈΡΠΎΠ²Π°Π½Π½ΡΡ
ΠΌΠ΅ΡΠΈΠ»Π΅Π½Π°ΠΊΡΠΈΠ²Π½ΡΡ
ΡΠΎΠ΅Π΄ΠΈΠ½Π΅Π½ΠΈΠΉ Ρ Π³ΠΈΠ΄ΡΠ°Π·ΠΈΠ½ Π³ΠΈΠ΄ΡΠ°ΡΠΎΠΌ ΠΏΠΎΠ»ΡΡΠ΅Π½Ρ Π½ΠΎΠ²ΡΠ΅ ΠΏΡΠΎΠΈΠ·Π²ΠΎΠ΄Π½ΡΠ΅ 2-ΠΌΠ΅ΡΠΈΠ»-3-[(5-ΠΎΠΊΡΠΎ-4,5-Π΄ΠΈΠ³ΠΈΠ΄ΡΠΎ-1H-ΠΏΠΈΡΠ°Π·ΠΎΠ»-4-ΠΈΠ»)ΠΌΠ΅ΡΠΈΠ»]-1,4- Π΄ΠΈΠ³ΠΈΠ΄ΡΠΎΡ
ΠΈΠ½ΠΎΠ»ΠΈΠ½-4-ΠΎΠ½ΠΎΠ². ΠΡΠΎΠ²Π΅Π΄Π΅Π½Π½Π°Ρ ΠΎΡΠ΅Π½ΠΊΠ° Π½ΠΎΠ²ΠΈΠ·Π½Ρ ΠΏΠΎΠ»ΡΡΠ΅Π½Π½ΡΡ
ΡΠΎΠ΅Π΄ΠΈΠ½Π΅Π½ΠΈΠΉ ΠΏΠΎ Ρ
ΠΈΠΌΠΈΡΠ΅ΡΠΊΠΈΠΌ Π±Π°Π·Π°ΠΌ PubChem, ChemBl ΠΈ Spresi ΠΏΠΎΠΊΠ°Π·Π°Π»Π°, ΡΡΠΎ Π΄Π°Π½Π½ΡΠ΅ ΡΠΎΠ΅Π΄ΠΈΠ½Π΅Π½ΠΈΡ ΡΠΎΠ²ΡΠ΅ΠΌ Π½Π΅ ΠΏΡΠ΅Π΄ΡΡΠ°Π²Π»Π΅Π½Ρ Π² ΡΡΠΈΡ
ΠΈΡΡΠΎΡΠ½ΠΈΠΊΠ°Ρ
, Π° Ρ
ΠΈΠΌΠΈΡΠ΅ΡΠΊΠΈΠΉ ΡΠΊΠ°ΡΡΠΎΠ»Π΄ β Ρ
ΠΈΠ½ΠΎΠ»ΠΎΠ½, ΡΠΎΠ΅Π΄ΠΈΠ½Π΅Π½Π½ΡΠΉ ΡΠ΅ΡΠ΅Π· ΠΌΠ΅ΡΠΈΠ»Π΅Π½ΠΎΠ²ΡΠΉ ΠΌΠΎΡΡΠΈΠΊ Ρ Π°Π·ΠΎΠ»Π°ΠΌΠΈ, ΡΠ²Π»ΡΠ΅ΡΡΡ Π½ΠΎΠ²ΡΠΌ. ΠΠΏΡΠ΅Π΄Π΅Π»Π΅Π½ΠΈΠ΅ 2D ΠΏΠΎΠ΄ΠΎΠ±ΠΈΡ ΡΠΈΠ½ΡΠ΅Π·ΠΈΡΠΎΠ²Π°Π½Π½ΡΡ
ΡΠΎΠ΅Π΄ΠΈΠ½Π΅Π½ΠΈΠΉ ΠΏΠΎ ΡΡΠ°Π½Π΄Π°ΡΡΠ½ΡΠΌ ΠΌΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½ΡΠΌ Π΄Π΅ΡΠΊΡΠΈΠΏΡΠΎΡΠ°ΠΌ Ρ Π±ΠΈΠΎΠ»ΠΎΠ³ΠΈΡΠ΅ΡΠΊΠΈ Π°ΠΊΡΠΈΠ²Π½ΡΠΌΠΈ ΡΡΡΡΠΊΡΡΡΠ°ΠΌΠΈ Π±Π°Π·Ρ Π΄Π°Π½Π½ΡΡ
ChemBl_20 ΠΏΠΎΠΊΠ°Π·Π°Π»ΠΎ ΡΠ½ΠΈΠΊΠ°Π»ΡΠ½ΠΎΡΡΡ ΠΈ ΠΏΠ΅ΡΡΠΏΠ΅ΠΊΡΠΈΠ²Π½ΠΎΡΡΡ Π½ΠΎΠ²ΠΎΠ³ΠΎ Ρ
ΠΈΠ½ΠΎΠ»ΠΎΠ½ΠΎΠ²ΠΎΠ³ΠΎ ΡΠΊΠ°ΡΡΠΎΠ»Π΄Π° Π² Π΄ΠΈΠ·Π°ΠΉΠ½Π΅ Π»Π΅ΠΊΠ°ΡΡΡΠ²Π΅Π½Π½ΡΡ
Π²Π΅ΡΠ΅ΡΡΠ², Π° ΡΠ°ΠΊΠΆΠ΅ Π²Π΅ΡΠΎΡΡΠ½ΠΎΡΡΡ ΠΏΡΠΎΡΠ²Π»Π΅Π½ΠΈΡ ΠΏΡΠΎΡΠΈΠ²ΠΎΠ²ΠΎΡΠΏΠ°Π»ΠΈΡΠ΅Π»ΡΠ½ΠΎΠΉ Π°ΠΊΡΠΈΠ²Π½ΠΎΡΡΠΈ ΡΡΠ΅Π΄ΠΈ ΡΠΎΠ΅Π΄ΠΈΠ½Π΅Π½ΠΈΠΉ Π΄Π°Π½Π½ΠΎΠ³ΠΎ ΡΡΠ΄Π°. ΠΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½ΠΎΠ΅ ΠΏΠΎΠ΄ΠΎΠ±ΠΈΠ΅ Π±ΡΠ»ΠΎ ΠΎΠΏΡΠ΅Π΄Π΅Π»Π΅Π½ΠΎ Ρ ΠΏΠΎΠΌΠΎΡΡΡ ΠΏΡΠΎΠ³ΡΠ°ΠΌΠΌΠ½ΠΎΠ³ΠΎ ΠΎΠ±Π΅ΡΠΏΠ΅ΡΠ΅Π½ΠΈΡ ChemAxon (JKlustor, Instant JChem).ΠΠ»ΠΊΡΠ»ΡΠ²Π°Π½Π½ΡΠΌ 3-Π΄ΠΈΠΌΠ΅ΡΠΈΠ»Π°ΠΌΡΠ½ΠΎΠΌΠ΅ΡΠΈΠ»-2-ΠΌΠ΅ΡΠΈΠ»-1,4-Π΄ΠΈΠ³ΡΠ΄ΡΠΎΡ
ΡΠ½ΠΎΠ»ΡΠ½-4-ΠΎΠ½ΠΎΠΌ ΠΌΠ΅ΡΠΈΠ»Π΅Π½Π°ΠΊΡΠΈΠ²Π½ΠΈΡ
ΡΠΏΠΎΠ»ΡΠΊ Π±ΡΠ»ΠΈ ΡΠΈΠ½ΡΠ΅Π·ΠΎΠ²Π°Π½Ρ 1,3-Π΄ΠΈΠΊΠ°ΡΠ±ΠΎΠ½ΡΠ»ΡΠ½Ρ ΠΏΠΎΡ
ΡΠ΄Π½Ρ 2-ΠΌΠ΅ΡΠΈΠ»-1,4-Π΄ΠΈΠ³ΡΠ΄ΡΠΎΡ
ΡΠ½ΠΎΠ»ΡΠ½-4-ΠΎΠ½Ρ. ΠΠ°Π½Ρ ΡΠΏΠΎΠ»ΡΠΊΠΈ Ρ Π·ΡΡΡΠ½ΠΈΠΌ ΡΡΠ°Ρ- ΡΠΎΠ²ΠΈΠΌ ΠΌΠ°ΡΠ΅ΡΡΠ°Π»ΠΎΠΌ Π΄Π»Ρ ΡΡΠ²ΠΎΡΠ΅Π½Π½Ρ Ρ
ΡΠΌΡΡΠ½ΠΈΡ
Π±ΡΠ±Π»ΡΠΎΡΠ΅ΠΊ Π² ΡΡΠ΄Ρ 3-Π³Π΅ΡΠ΅ΡΠΈΠ»Π·Π°ΠΌΡΡΠ΅Π½ΠΈΡ
2-ΠΌΠ΅ΡΠΈΠ»-1,4-Π΄ΠΈ- Π³ΡΠ΄ΡΠΎΡ
ΡΠ½ΠΎΠ»ΡΠ½-4-ΠΎΠ½ΡΠ². Π£ ΡΠΎΠ±ΠΎΡΡ Π½Π°Π²Π΅Π΄Π΅Π½Ρ ΠΏΡΠΈΠΊΠ»Π°Π΄ΠΈ ΡΠΈΠ½ΡΠ΅Π·Ρ Π½ΠΎΠ²ΠΈΡ
Ρ
ΡΠ½ΠΎΠ»ΠΎΠ½-ΠΏΡΡΠ°Π·ΠΎΠ»ΠΎΠ½ΠΎΠ²ΠΈΡ
ΡΠΈΡΡΠ΅ΠΌ. ΠΠΎΠ½Π΄Π΅Π½- ΡΠ°ΡΡΡΡ Π°Π»ΠΊΡΠ»ΠΎΠ²Π°Π½ΠΈΡ
ΠΌΠ΅ΡΠΈΠ»Π΅Π½Π°ΠΊΡΠΈΠ²Π½ΠΈΡ
ΡΠΏΠΎΠ»ΡΠΊ Π· Π³ΡΠ΄ΡΠ°Π·ΠΈΠ½ Π³ΡΠ΄ΡΠ°ΡΠΎΠΌ ΠΎΡΡΠΈΠΌΠ°Π½Ρ Π½ΠΎΠ²Ρ ΠΏΠΎΡ
ΡΠ΄Π½Ρ 2-ΠΌΠ΅ΡΠΈΠ»-3-[(5- ΠΎΠΊΡΠΎ-4,5-Π΄ΠΈΠ³ΡΠ΄ΡΠΎ-1H-ΠΏΡΡΠ°Π·ΠΎΠ»-4-ΡΠ»)ΠΌΠ΅ΡΠΈΠ»]-1,4-Π΄ΠΈΠ³ΡΠ΄ΡΠΎΡ
ΡΠ½ΠΎΠ»ΡΠ½-4-ΠΎΠ½ΡΠ². ΠΡΠΎΠ²Π΅Π΄Π΅Π½Π° ΠΎΡΡΠ½ΠΊΠ° Π½ΠΎΠ²ΠΈΠ·Π½ΠΈ ΠΎΡΡΠΈΠΌΠ°Π½ΠΈΡ
ΡΠΏΠΎΠ»ΡΠΊ Π·Π° Ρ
ΡΠΌΡΡΠ½ΠΈΠΌΠΈ Π±Π°Π·Π°ΠΌΠΈ PubChem, ChemBl Ρ Spresi ΠΏΠΎΠΊΠ°Π·Π°Π»Π°, ΡΠΎ Π΄Π°Π½Ρ ΡΠΏΠΎΠ»ΡΠΊΠΈ Π·ΠΎΠ²ΡΡΠΌ Π½Π΅ ΠΏΡΠ΅Π΄ΡΡΠ°Π²Π»Π΅Π½Ρ Π² ΡΠΈΡ
Π΄ΠΆΠ΅ΡΠ΅Π»Π°Ρ
; Π° Ρ
ΡΠΌΡΡΠ½ΠΈΠΉ ΡΠΊΠ°ΡΡΠΎΠ»Π΄ β Ρ
ΡΠ½ΠΎΠ»ΠΎΠ½, Π·βΡΠ΄Π½Π°Π½ΠΈΠΉ ΡΠ΅ΡΠ΅Π· ΠΌΠ΅ΡΠΈΠ»Π΅Π½ΠΎΠ²ΠΈΠΉ ΠΌΡΡΡΠΎΠΊ Π· Π°Π·ΠΎΠ»Π°ΠΌΠΈ, Ρ Π½ΠΎΠ²ΠΈΠΌ. ΠΠΈΠ·Π½Π°ΡΠ΅Π½Π½Ρ 2D ΡΡ
ΠΎΠΆΠΎΡΡΡ ΡΠΈΠ½ΡΠ΅Π·ΠΎΠ²Π°Π½ΠΈΡ
ΡΠ΅ΡΠΎΠ²ΠΈΠ½ Π·Π° ΡΡΠ°Π½Π΄Π°ΡΡΠ½ΠΈΠΌΠΈ ΠΌΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½ΠΈΠΌΠΈ Π΄Π΅ΡΠΊΡΠΈΠΏΡΠΎΡΠ°ΠΌΠΈ Π· Π±ΡΠΎΠ»ΠΎΠ³ΡΡΠ½ΠΎ Π°ΠΊΡΠΈΠ²Π½ΠΈΠΌΠΈ ΡΡΡΡΠΊΡΡΡΠ°ΠΌΠΈ Π±Π°Π·ΠΈ Π΄Π°Π½ΠΈΡ
ChemBl_20 ΠΏΠΎΠΊΠ°Π·Π°Π»ΠΎ ΡΠ½ΡΠΊΠ°Π»ΡΠ½ΡΡΡΡ Ρ ΠΏΠ΅ΡΡΠΏΠ΅ΠΊΡΠΈΠ²Π½ΡΡΡΡ Π½ΠΎΠ²ΠΎΠ³ΠΎ Ρ
ΡΠ½ΠΎΠ»ΠΎΠ½ΠΎΠ²ΠΎΠ³ΠΎ ΡΠΊΠ°ΡΡΠΎΠ»Π΄Π° Π² Π΄ΠΈΠ·Π°ΠΉΠ½Ρ Π»ΡΠΊΠ°ΡΡΡΠΊΠΈΡ
ΡΠ΅ΡΠΎΠ²ΠΈΠ½, Π° ΡΠ°ΠΊΠΎΠΆ ΡΠΌΠΎΠ²ΡΡΠ½ΡΡΡΡ ΠΏΡΠΎΡΠ²Ρ ΠΏΡΠΎΡΠΈΠ·Π°ΠΏΠ°Π»ΡΠ½ΠΎΡ Π°ΠΊΡΠΈΠ²Π½ΠΎΡΡΡ ΡΠ΅ΡΠ΅Π΄ ΡΠΏΠΎΠ»ΡΠΊ Π΄Π°Π½ΠΎΠ³ΠΎ ΡΡΠ΄Ρ. ΠΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½Ρ ΡΡ
ΠΎΠΆΡΡΡΡ Π±ΡΠ»ΠΎ Π²ΠΈΠ·Π½Π°ΡΠ΅Π½ΠΎ Π·Π° Π΄ΠΎΠΏΠΎΠΌΠΎΠ³ΠΎΡ ΠΏΡΠΎΠ³ΡΠ°ΠΌΠ½ΠΎΠ³ΠΎ Π·Π°Π±Π΅Π·ΠΏΠ΅ΡΠ΅Π½Π½Ρ ChemAxon (JKlustor, Instant JChem)
ΠΠ΅ΡΠ΅Π²Π°Π³ΠΈ Ρ Π½Π΅Π΄ΠΎΠ»ΡΠΊΠΈ ΠΊΡΠΏΡΠ²Π»Ρ ΠΆΠΈΡΠ»Π° Π² ΡΠΏΠΎΡΠ΅ΠΊΡ
The article deals with the actual issue of mortgage lending in Ukraine. The housing issue is an acute issue nowadays and there are many risky points when signing a bank agreement. There is no consensus among scientists on the definition and classification of a mortgage. The comparative characteristics of the types of loan repayments make it possible to determine the optimal first payment option and the subsequent payment system.Efinition of the concept of mortgage its structure and comparison with respect to different banking structures.The problem of housing construction, mechanisms and instruments of its financing in Ukraine is actively discussed. This is particularly true of the crisis conditions under which the country is now developing. The work of leading domestic and foreign economists and financiers is devoted to the study of the problem of mortgage lending. The theoretical basis of this study was the works of Ukrainian scientists, such as: Timofeev VV, Lagutin VD, Busel VT, Vladichin VV, Yurkevich OM. Construction is one of the most promising industries that can turn people and businesses into high-yield investment resources. Thus, due to the development of the construction industry, several problems of modern Ukraine can be solved - social (providing housing for the population), financial (attracting the necessary investment resources to the country's economy), production (development of related industries such as construction materials production and others).Π‘ΡΠ°ΡΡΡ ΠΏΡΠΈΡΠ²ΡΡΠ΅Π½ΠΎ Π°ΠΊΡΡΠ°Π»ΡΠ½ΠΎΠΌΡ ΠΏΠΈΡΠ°Π½Π½Ρ ΡΠΏΠΎΡΠ΅ΡΠ½ΠΎΠ³ΠΎ ΠΊΡΠ΅Π΄ΠΈΡΡΠ²Π°Π½Π½Ρ Π² Π£ΠΊΡΠ°ΡΠ½Ρ. ΠΠΈΡΠ»ΠΎΠ²Π΅ ΠΏΠΈΡΠ°Π½Π½Ρ Π³ΠΎΡΡΡΠΎ ΡΡΠΎΡΡΡ Π² Π½Π°Ρ ΡΠ°Ρ Ρ ΠΌΠ°Ρ Π±Π°Π³Π°ΡΠΎ ΡΠΈΠ·ΠΈΠΊΠΎΠ²ΠΈΡ
ΠΌΠΎΠΌΠ΅Π½ΡΡΠ² ΠΏΡΠ΄ ΡΠ°Ρ ΠΏΡΠ΄ΠΏΠΈΡΠ°Π½Π½Ρ ΡΠ³ΠΎΠ΄ΠΈ Π· Π±Π°Π½ΠΊΠΎΠΌ. ΠΠ΄ΠΈΠ½ΠΎΡ Π΄ΡΠΌΠΊΠΈ ΡΠ΅ΡΠ΅Π΄ Π½Π°ΡΠΊΠΎΠ²ΡΡΠ² Π²ΡΠ΄ΠΏΠΎΠ²ΡΠ΄Π½ΠΎ Π΄ΠΎ Π²ΠΈΠ·Π½Π°ΡΠ΅Π½Π½Ρ Ρ ΠΊΠ»Π°ΡΠΈΡΡΠΊΠ°ΡΡΡ ΡΠΏΠΎΡΠ΅ΠΊΠΈ Π½Π΅ ΠΌΠ°Ρ. ΠΠΎΡΡΠ²Π½ΡΠ»ΡΠ½Π° Ρ
Π°ΡΠ°ΠΊΡΠ΅ΡΠΈΡΡΠΈΠΊΠ°, Π²ΠΈΠ΄ΡΠ² ΠΏΠΎΠ³Π°ΡΠ΅Π½Π½Ρ ΠΊΡΠ΅Π΄ΠΈΡΡΠ², Π΄Π°Ρ Π·ΠΌΠΎΠ³ΡΒ Π²ΠΈΠ·Π½Π°ΡΠΈΡΠΈΡΡ ΡΠ· ΠΎΠΏΡΠΈΠΌΠ°Π»ΡΠ½ΠΈΠΌ Π²Π°ΡΡΠ°Π½ΡΠΎΠΌ ΠΏΠ΅ΡΡΠΎΠ³ΠΎ Π²Π½Π΅ΡΠΊΡ Ρ ΠΏΠΎΠ΄Π°Π»ΡΡΠΎΡ ΠΏΠ»Π°ΡΡΠΆΠ½ΠΎΡ ΡΠΈΡΡΠ΅ΠΌΠΈ
Reflection groups in hyperbolic spaces and the denominator formula for Lorentzian Kac--Moody Lie algebras
This is a continuation of our "Lecture on Kac--Moody Lie algebras of the
arithmetic type" \cite{25}.
We consider hyperbolic (i.e. signature ) integral symmetric bilinear
form (i.e. hyperbolic lattice), reflection group
, fundamental polyhedron \Cal M of and an acceptable
(corresponding to twisting coefficients) set P({\Cal M})\subset M of vectors
orthogonal to faces of \Cal M (simple roots). One can construct the
corresponding Lorentzian Kac--Moody Lie algebra {\goth g}={\goth
g}^{\prime\prime}(A(S,W,P({\Cal M}))) which is graded by .
We show that \goth g has good behavior of imaginary roots, its denominator
formula is defined in a natural domain and has good automorphic properties if
and only if \goth g has so called {\it restricted arithmetic type}. We show
that every finitely generated (i.e. P({\Cal M}) is finite) algebra {\goth
g}^{\prime\prime}(A(S,W_1,P({\Cal M}_1))) may be embedded to {\goth
g}^{\prime\prime}(A(S,W,P({\Cal M}))) of the restricted arithmetic type. Thus,
Lorentzian Kac--Moody Lie algebras of the restricted arithmetic type is a
natural class to study.
Lorentzian Kac--Moody Lie algebras of the restricted arithmetic type have the
best automorphic properties for the denominator function if they have {\it a
lattice Weyl vector }. Lorentzian Kac--Moody Lie algebras of the
restricted arithmetic type with generalized lattice Weyl vector are
called {\it elliptic}Comment: Some corrections in Sects. 2.1, 2.2 were done. They don't reflect on
results and ideas. 31 pages, no figures. AMSTe
Damages Identification in the Cantilever-based on the Parameters of the Natural Oscillations
An approach to parametric identification of damages such as cracks in the rod cantilever construction is described. The identification method is based on analysis of shapes of the natural oscillations. The analytic modelling is performed in the Maple software on the base of the Euler-Bernoulli hypothesis. Crack is modelled by an elastic bending element. Transverse oscillations of the rod are considered. We take into account first four eigen modes of the oscillations. Parameters of amplitude, curvature and angle of bends of the waveforms are analysed. It was established that damage location is revealed by βkinkβ on corresponding curves of the waveforms. The parameters of oscillation shapes are sensitive to the crack parameters in different degree. The novelty of the approach consists in that the identification procedure is divided into two stages: (a) it is determined the crack location, and (b) it is determined the crack size. Based on analytical modelling, an example of determination of dependence of the crack parameters on its size in the cantilever rod is presented. Study of features of the waveforms during identification of the fracture parameters shows that the features found in the form of βkinksβ and local extreme a of the angle between the tangent and curvature of waveforms for different modes of bending oscillations, define the crack location in cantilever. They can serve as one of diagnostic signs of crack identification and allow us to determine its location.Β
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