Structure-activity relationships for non-congeneric structures. Application of substructural balance method for antiallergic activity

This paper presents a new research method of structure-activity relationships (SAR) based on the concept of substructural balance. By using antiallergic activity (PCA, rat, iv) of a non-congeneric set of 267 structures, the structural feature of active group is expressed in terms of substructural balance. Each structure was expressed with 100 new substructures and the number of each substructure in a molecule was counted. The substructural balance was expressed as their ratio. Structures were classified into three groups based on their potencies (ED50), active (44), median (33) and inactive (190) group. Using two substructural ratios, 80.53% of inactive and 57.58% of median structures were excluded from those that were active. Common features of active structures were shown as a zone indicating the optimal ranges of two substructural ratios. Two substructural ratios were determined out of 4950 substructural ratios, all possible combinations of 100 substructures (100C2), by selecting the greatest discriminatory power of inactive from active structures. The substructures used in this work include: the number of bonds comprising of the longest conjugate system, the number of skeletal atoms and the numbers of electron-donor pairs at certain distances in the molecule.     

Cubic phases of 4'-n-alkoxy-3'-nitrobiphenyl-4-carboxylic acids (ANBC-n)

The structure of the thermotropic cubic phases of 4'-ⁿ-alkoxy-3'-nitrobiphenyl-4-carboxylic acids (ANBC-ⁿ, where ⁿ indicates the number of carbon atoms in the alkoxy group) was studied by X-ray diffraction. For the homologues with ⁿ = 15, 16, 17, and 18, the cubic phase was of an ^Ia3^d type, whereas the homologues with ⁿ = 19, 20, and 21 exhibited an ^Im3^m cubic structure; for these seven homologues the same type of cubic structure was observed both on heating and cooling. Further lengthening of the alkoxy chain to ⁿ = 22 and 26, however, gave two types of cubic structure in the cubic phase region on heating, one with ^Im3^m symmetry in the low temperature region and the other with ^Ia3^d symmetry in the high temperature region. On cooling, the two homologues exhibited the ^Ia3^d cubic structure only. This is the first example in the cubic phase region of a series of homologues containing two types of structure, dependent on temperature and ⁿ. Such a complicated phase diagram in the cubic region is clearly understood qualitatively in terms of Gibbs free energy-temperature diagrams. The dependence of structural parameters such as the cubic lattice constant on the alkoxy chain length ⁿ are also presented and discussed.     

Magnetic domains perpendicular to the AC demagnetizing field in ordered Ni3Mn

Stripe domains with walls perpendicular to the AC demagnetizing field (PACD) are observed in atomically ordered, ferromagnetic NiMn with slightly more than 25 at.% Mn. Based on Lorentz microscopy and magnetic measurements. PACD is explained in terms of an inhomogeneity in the magnetic phase and coherent rotation of the magnetization in the domain.     

Color Modification of Pictures Requiring Same Color Impression as Real Scene

Color constancy is an important feature of the human visual system. Our visual system adapts almost instantly to new illumination and we can perceive the color of objects in a new space correctly whatever color the illumination may be. This feature is not solely that of a commercially available camera. The difference between the human visual system and a camera raises a problem in our observation of pictures. We cannot see the exact color that a photographer intended to show us through a picture. Some color modification must be made to the picture to resolve this. In the present paper, the degree of modification was determined for various color combinations of illumination for taking a picture, FL_L and observing the picture, FL_o. An entire experiment was carried out in an actual room based on the belief that color appearance of objects is determined in relation to the recognized visual space of illumination (RVSI). A subject observed the color of a room lit by FL_L and pictures of the room lit by various colors of FL_L were taken. The pictures were displayed in another room lit by FL_o and the subject chose the picture that gave him/her the same color impression as the room of FL_L. In the case of picture slide, the color of the picture must be modified as if it were taken with the illumination inbetween the color of FL_L and FL_o. In the case of picture print, a similar modification was needed for reddish FL_L and white FL_O, but it was not needed for white FL_L and reddish FL_o.     

Cubic phases of binary systems of 4'-n-tetradecyloxy-3'-nitrobiphenyl-4-carboxylic acid (ANBC-14)-n-alkane

The phase behaviour of the binary systems 4'-ⁿ-tetradecyloxy-3'-nitrobiphenyl-4-carboxylic acid (ANBC-14)-ⁿ-alkane (ⁿ-tetradecane or ⁿ-hexadecane) was investigated by differential scanning calorimetry, polarizing optical microscopy, and X-ray diffraction. The phase behaviour was a function of temperature (^T) and the effective carbon number of the system (^n*), where ^n* involves carbon atoms both from the alkoxy group of ANBC-14 and from the ⁿ-alkane added. ANBC-14 shows no cubic phase, but the addition of ⁿ-alkane induced cubic phases when ^n*≧c. 15. An interesting point is that the type of cubic phase is ^Ia3^d for 15^≦n*≦17, while an ^Im3^m type is formed for 18^≦n*≦20. Furthermore, for ^n* = 22, two types of cubic phase, one with ^Im3^m symmetry in the low temperature region and the other with ^Ia3^d in the high temperature region, were observed both on heating and cooling. The phase diagram with respect to ^T and ^n* is very similar to that of pure one-component ANBC-ⁿ, which is a function of ^T and the number of carbon atoms in the alkoxy group ⁿ.     

Proton momentum spectra in high-energy reactions of 9Be and 12C with quasimonochromatic photons

Momentum spectra of protons emitted at three lab angles 23°, 55° and 130° in high-energy photoreactions of ⁹Be and ¹²C are studied by using tagged photons in the energy range between 360 and 600 MeV. At 23° and 55°, we observe a structure which may be ascribed to protons from quasifree production of a single pion and those from quasideuteron photodisintegration, while at 130°, the spectra are predominantly due to protons resulting from intranuclear multiple scattering. The results of an intranuclear cascade calculation are compared with the data.     

Facile preparation of various heteroaromatic compounds via azatitanacyclopentadiene intermediates

Coupling of acetylene, nitrile, and a titanium reagent, Ti(O-i-Pr)(4)/2 i-PrMgCl, generated new azatitanacyclopentadienes in a highly regioselective manner. Their subsequent reaction with sulfonylacetylene afforded pyridyltitanium compounds, which, upon reaction with electrophiles, gave substituted pyridines virtually as a single isomer. When optically active nitriles were used in this reaction, chiral pyridines were obtained without loss of the enantiopurity. Alternatively, the azatitanacyclopentadiene prepared from an unsymmetrical acetylene reacted with an aldehyde or another nitrile to give furans or pyrroles having four different substituents again in a regioselective manner.