STUDY ON STRUCTURE-ACTIVITY-RELATIONSHIPS OF ORGANIC-COMPOUNDS - 3 NEW TOPOLOGICAL INDEXES AND THEIR APPLICATIONS

In this paper, three new topological indices, A(x1), A(x2), and A(x3), have been developed for use in multivariate analysis in structure-property relationship (SPR) and structure-activity relationship (SAR) studies. Good results have been obtained by using them to predict the physical and chemical properties and biological activities of some organic compounds.

The variation of upper ocean structure and paleoproductivity in the Kuroshio source region during the last 200 kyr

A core from the source region of the Kuroshio warm current (east of the Luzon Island) was analyzed using several proxies in order to study the variability of the Western Pacific Warm Pool (WPWP) during the last two glacial-interglacial cycles. Primary productivity (PP) variations were deduced from variations in the coccolith flora. Primary productivity was higher during glacial periods (the end of Marine Isotope Stage [MIS] 3, some periods in MIS 2 and 6), and decreased during interglacial periods (MIS 7, MIS Se and probably MIS 5c-5d), with the lowest PP in MIS 5e. variations in the delta C-13 difference in benthic and bulk carbonate, thus in the vertical gradient of delta C-13 in dissolved inorganic carbon (Delta delta C-13(c). (wuellerstorfi-N. dutertrei) and Delta delta C-13(c.) (wuellerstorfi-coccolith)) Coincided With the PP Changes, showing that export productivity was low during interglacial periods (MIS 7, MIS 5e and Holocene) and high during glacial periods (MIS 6, probably MIS 5c-5d, late MIS 4 and late MIS 3). Comparison of foraminiferal carbonate dissolution indicators and PP changes reveals that nannofossil assemblage in core Ph05-5 is not sensitive to carbonate dissolution intensity. The depth of the thermocline (DOT) was estimated from planktonic forminiferal assemblages, and was relatively greater during interglacial periods (MIS 7, MIS 5e, probably MIS 5c and Holocene) than during glacials (middle MIS 6, probably MIS 5b and 5d, some periods in MIS 4, MIS 3 and MIS 2). Good coherence between the paleoproductivity records and the DOT suggests that the DOT changes could be the primary control factor in changes of paleoproductivity, and the glacial high productivity in the Kuroshio source region could be associated with a global increase of nutrient concentration in the intermediate waters that upwelled into the photic zone. The low CO2 values derived for intervals of high productivity and a relatively shallow DOT suggest that the changes in biological productivity and DOT in the equatorial Pacific could have modified atmospheric CO2 concentrations. High Sea Surface Temperatures (SSTs) during the warm MIS 5e in combination with intensified monsoonal rain fall could have resulted in a more intense stratification of the upper waters, resulting in low nutrient supply to the surface waters and a resulting decrease in productivity. (C) 2010 Elsevier B.V. All rights reserved.

The environment effect on fish assemblage structure in waters adjacent to the Changjiang (Yangtze) River estuary (1998-2001)

We collected fish abundance data in the Changjiang (Yangtze River) estuary and adjacent waters in November 1998, May 1999, November 2000, and May 2001. Using the data, we evaluated the characteristics of the fish assemblages at each site and investigated the effect of several environmental factors. We used a multivariate analysis, including community ordination methods such as detrended correspondence analysis (DCA) and canonical correspondence analysis (CCA), and two-way indicator species analysis (TWINSPAN). We analyzed the biological community structure and environmental factors to determine their spatial distributions, temporal dynamics, and seasonal variations. Among the fish species, five exceeded 5% of the total abundance: Harpodon nehereus (42.82%), Benthosema pterotum (13.85%), Setipinna taty (11.64%), Thryssa kammalensis (9.17%) and Apogonichthys lineatus (6.49%). These were separated into four ecological assemblages: hypsithermal-saline, hypsithermal-brackish, hypothermal-brackish, and hypothermal-saline. We evaluated the degree of influence of environmental factors on the fish community. Our analyses suggested that environmental factors including water depth, salinity, turbidity, transparency, nutrient, and suspended matter formed a synthetic spatial gradient between the coastal and pelagic areas. Ecological and environmental factors changed temporally from 1998 to 2001, and drove the fish community succession. The environmental factors driving the fish community structure included bottom temperature, water depth, bottom and surface pH, surface total phosphorous, and bottom dissolved oxygen. This investigation was completed before completion of the Three Gorges Dam; therefore the results of this study provide an important foundation for evaluating the influence of the human activities.

Synthesis and. crystal structure of N '-(4-fluorobenzylidene)-2-(1H-1,2,4-triazole-1-yl) acetohydrazide

N'-(4-fluorobenzylidene)-2-(1H-1 2,4-triazole-1-yl) acetohydrazide was synthesized by the reaction of 4-fluorobenzaldehyde with 2-(1H-1 2,4-triazole-1-yl) acetohydrazide. The structure was confirmed via elemental analysis, MS, H-1 NMR, IR, and X-ray diffraction. It crystallized in a monoclinic system with space group P2 (1) a = 0.4905 (1) nm, b = 0.8160 (2) nm, c = 1.4105 (3) nm, beta = 93.33 (3)degrees, Z = 2, V = 0.5636 (2) nm(3), D-c = 1.457 Mg/m(3), mu = 0.112 mm(-1), F(000) = 256, and final R-1 = 0.0685. Several intermolecular hydrogen-bond interactions existed in the crystal structure, facilitating the stabilization of the compound.

Crystal structure and DFT studies of a triazole derivative: 4-(2-hydrobenzylideneamino)-3-(1,2,4-triazol-4-yl-methyl) 1H-1,2,4-triazole-5 (4H)-thione

A novel triazole derivative 4-(2-hydrobenzylideneamino)-3-(1, 2, 4-triazol-4-ylmethyl)-1H-1, 2, 4-triazole-5 (4H)-thione(1) was synthesized and characterized using elemental analysis, MR, and H-1 NMR, and its crystal structure was determined via X-ray single crystal diffraction analysis. Crystal data: monoclinic, P2 (1)/c, a = 0.83335 (9) nm, b = 1. 49777 (16) run, c = 1. 14724 (12) nm, beta = 107. 990 (2)degrees, D = 1. 470 Mg/m(3), and Z = 4. The geometries and the vibrational frequencies were determined using the density functional theory(DFT) method at the B3LYP/6-31G* level. To demonstrate the accuracy of the reaction route of compound 1, one of the important intermediates was also tested using the same method. The structural parameters of the two compounds calculated using the DFT study are close to those of the crystals, and the harmonic vibrations of the two compounds computed via the DFT method are in good agreement with those in the observed IR spectral data. The thermodynamic properties of the title compound were calculated, and the compound shows a good structural stability at normal temperature. The test results of biological activities show that it has a certain bactericidal ability.