4747-72-2Relevant articles and documents
Microwave, Infrared, and Raman Spectra, Conformational Stability, Structure, Dipole Moment, and Vibrational Assignment for Cyclopropyl Isocyanate
During, J. R.,Berry, R. J.,Wurrey, C. J.
, p. 718 - 726 (1988)
The microwave spectrum of cyclopropyl isocyanate, c-C3H5NCO, has been recorded from 18.5 to 40.0 GHz.Two sets of a-type, R-branch transitions have been observed and assigned, on the basis of the rigid rotor model, to the trans and the cis conformers, which have the isocyanate moiety oriented in an s-trans or s-cis fashion, respectively, relative to the three-membered ring.In addition to the ground vibrational state transitions, lines due to two excited states of the CNC bend and four excited states of the asymmetric torsion for the trans conformer, as well as one torsional excited state for the cis form, have been assigned.The B and C rotational constants for the ground vibrational state of the trans and cis conformers are the following: B=1784.303 +/- 0.003, C=1716.133 +/-0.003 and B=2186.797 +/-0.010, C=2106.242 +/- 0.010 MHz, respectively.The values of the A rotational constants for both conformers were not well determined because the measured transitions are not very sensitive to these constants.From the relative intensity measurements in the microwave spectrum, the torsional frequency is estimated to be 24 cm-1 for the trans conformer and 14 cm-1 for the cis form.The dipol moment components determined from the Stark effect are /μa/=2.56 +/- 0.02, /μc/=0.71 +/- 0.03, and /μt/=2.65 +/- 0.02 D for the trans conformer and /μa/=2.720 +/-0.004, /μb/=0.17 +/-0.01, and /μt/=2.726 +/- 0.001 D for the cis conformer.With reasonably assumed sructural parameters for the cyclopropyl moiety and bond distances for the isocyanate group, estimates of the differences between the cis and trans conformers of the title molecule for the following parameters were made: r(C-N), -1) and Raman (3300 to 10 cm-1) spectra have been recorded for the gas and the solid states.Additionally, the Raman spectrum of the liquid has been recorded and qualitative depolarization values have been obtained.Based on the band contours, depolarization values, and group frequencies, the normal vibrational modes have been assigned.From a temperature study of the Raman lines of an assigned conformer pair in the liquid phase, the value of ΔH between conformers has been determined to be 39 +/- 5 cm-1, with the trans form being more stable.However, from the Raman spectrum of the solid the cis conformer has been determined to be the preferred form in the crystal.These results are compared with the corresponding quantities in some similar molecules.
NITROGEN-CONTAINING HETEROCYCLIC COMPOUND AND USE OF SAME
-
Page/Page column 171, (2011/07/06)
The present invention relates to a compound represented by the formula wherein ring A is a nitrogen-containing heterocycle; ring B is an aromatic ring optionally having substituent(s); ring D is an aromatic ring optionally having substituent(s); L is a group represented by the formula R2, R3, R4a and R4b are each independently a hydrogen atom, an optionally halogenated C1-6 alkyl group or an optionally halogenated C3-6 cycloalkyl group, or R2 and R3 are optionally bonded via an alkylene chain or an alkenylene chain, or R4a and R4b are optionally bonded via an alkylene chain or an alkenylene chain; R1 is a hydrogen atom or a substituent; m and n are each independently an integer of 0 to 5; m+n is an integer of 2 to 5; and- - - is a single bond or double bond, or a salt thereof; and the like. The compound has a superior tachykinin receptor antagonistic action, and is useful as an agent for the prophylaxis or treatment of various diseases such as lower urinary tract diseases, digestive tract diseases, central neurological disease and the like.
DERIVATIVES AND ANALOGS OF CHROMAN AS FUNCTIONALLY SELECTIVE ALPHA2C ADRENORECEPTOR AGONISTS
-
Page/Page column 77, (2008/12/08)
In its many embodiments, the present invention provides a novel class of chroman compounds of formula I as α2C adrenergic receptor agonists, methods of preparing such compounds, pharmaceutical compositions containing one or more such compounds, methods of prepaxing pharmaceutical formulations comprising one or more such compounds, and methods of treatment, prevention, inhibition, or amelioration of one or more conditions associated with the α2C adrenergic receptors using such compounds or pharmaceutical compositions.
