The synergetic action of the effective components in the traditional Chinese medicine on rat cerebral ischemia are monitored by magnetic resonance imaging. Different effects have been observed for the traditional Chinese medicine in different ingredients.

Purpose:In order to investigate the chemical form and distribution of toxicants absorbed following phophorus burns(PB). Methods:Surface-coil ³¹P P NMR was used to study the contents of phosphorus (P₄) and its metabolites in liver, brain and wounds after PB, Phosphate scald (PS), and subcutaneous injection of phosphorus (SIP). Results:Obvious sign of P₄ in the liver but not brain was observed in both dead and survival animals following SIP. While after PB most P₄ was changed into phosphate, phosphate increased significantly in the liver and mild in the brain with no sign of P₄ after PB and PS. Conclusion:The chemical form of main toxicants absorbed was accompaned with those remained within wounds after PB. Phosphoric acid was fetal cause of phosphorus poisoning after PB.

The structure of a triterpenoid saponin, Tanguticoside A was determined as 3-O-β-D-glucopyranoyl hederagenin 28-O-α-L-rhamnopyranosyl-(1→4)-β-D-glucopyranoyl-(1→6)-β-D-glucopyranoyl ester by 2D NMR technique, such as DQF COSY、HMQC、HMBC and ROESY, especially by HMQC-TOCSY experiments. The complete assignment of NMR signals was also given in this paper.

A new triterpenoid saponin was isolated from Ardisia pusilla A. DC.which has improved immunological and antitumor and its structure established as 3-O-[β-D-xylopyranosyl (1→2) -β -D-glucopyranosyl(1→4)] [β -D-glucopyranosyl(1→2) -β-D-glucopyranosyl(1→2)]-α -L-arabinopyranosyl cyclamiretin A.The results showed that the chemical structure of oligosaccharide chains of the saponin could be elucidated by the combination of 1D-SEMDY and NOE difference spectroscopy in rotating frame techniques, without having recourse to chemical degration or modification. Complete assignments of severely overlapping proton resonance of the sugar residues were obtained.

A new hetisine-type diterpenoid alkaloid 1 has been isolated from the total alkaloids of the Aconitum coreanum. Its structure has been established as 13-acetyl-14-hyroxy-2-prpionyl-hetisine by selective long-range DEPT NMR techique which has been used to connect spin systems separated by quaternary carbons and heteroatoms. The results showed that selective long-range DEPT NMR technique is very effective and convenient for the structure determination and spectral assignment of this class of compounds.

The scavenging effect of polyphenols extracted from grape seeds such as monomers, dimers and trimers on superoxide and hydroxyl radicals is studied with the ESR spin trapping method. The results are comparable with those obtained from chemiluminescence method. It has been proved that polyphenols extracted from grape seeds have a strong scavenging effect on Oxygen free radicals. Probably this is the reason why drinking some grape wine every day is good for one's health.

Protoaescigenin is a multihydroxy oleanane-type triterpene yielded by mildacid hydrolysis of escin Ia. A series of 2D NMR techniques, including ¹H-¹H COSY, HMQC, HMBC and NOESY were applied in detailed assig nments of all their carbon and proton sig nals.

The ¹H NMR data of N-(6-methyl-2 -benzothiazolyl)-α-aminoalkylphosphonic acid diethyl esters are reported, and the substituent effects of α-benzene ring on chemical shifts of α-CH are studied. The crystal structure of one of the title compounds is determined by X-ray diffraction. The two ethoxys of the phosphonates are magnetically nonequivalent, which is caused by the different shielding effects of α-benzene on the two ethoxy groups. The substituent effects of α-benzene on the shielding effect of α-benzene is studied, and the configurational superposition of different molecules is made to elucidate the effect of orthosubstituent on the shielding effect of α-benzene.

A novel structural descriptor vector, called atomic electro negative distance vector (AEDV), has been developed to express the chemical environment of various chemically equivalent carbon atoms in alcohols. Combining AEDV and γ parameter, four five-parameter linear relationship of chemical shift for four types of carbon atoms are created by using multiple linear regression. Square of correlation coefficients are R²=0.9753, 0.9944, 0.9974 and 0.9976 and root of mean square errors are RMS=0.960, 0.968, 0.888 and 0.908 ppm for four types of carbons, respectively.The stability and prediction capacity for external samples of four models have been tested by cross-validation.

Systematic studies were made on graph theory in quantitative structure-activity/property relationships (QSAR/QSPR). Here Quantitative Molecular Modelling (QMM) was done on quantitative structure-spectrum relationship (QSSR) studies. The regularity of chemical shift sum (CSS) for ¹³C NMR in 65 alkanes was modelled and/or predicted by using a set of novel chemical graph indices, called molecular topological subgraph index vector (VMSG). The newly developed SGI descriptors with R>0.95 as an equation of multiple variables:CSS=b_qg_q=b ^*g=-35. 266+29. 219g₁+37. 493g₂+20. 707g₃+30. 015g₄+37. 547g₅+88. 378g₆+49. 369 g₇+92. 211g₈+41. 276g₉+63. 070g₁₀, n=65, R=0. 9901, SD=8. 9466, F=268. 34, U=214779. 00, Q=4322. 2188; CV:n=65, R²=0. 9587, SD=12. 9468, F=125. 31, where q=1 to 10(I, E, 2M, 3M, 4M, 3E, 4P, 4iP, 4tB, 3Dm), g ave good results.

Resin acid is the main component of rosin, the quality of the disproportionated rosin is dependent on the amount of resin acid. The ¹H NMR, ¹³C NMR,DEPT(θ=3/4π) spectra of abietic acid, neoabietic acid, levopimaric acid, pulustic acid and dehydroabietic acid have been determined. We also have assigned all peaks in the spectra by HMQC and HMBC coherenec spectra.

The methods of MM2 and AM1 of MOPAC97 was used to calculate the molecular geometrical isomers. The distance parameters of the atoms of the two configurations of the molecule were calculated, and the possible NOE effects were predicted according to the necessary condition of having NOE between atoms. The geometrical configuration of the molecule was confirmed by contrasting the results of experimental and predicted NOE effects.

The miscibility of SAN/PMMA blends and the crystallization behavior of PMMA have been studied by NMR means. The results indicate that there exists pronounced crystalline phase in partly miscible SAN/PMMA blends, and most of miscible phase evince the character of interfacial domain. These are different from miscible SMA/PMMA blends.

A compound named syringin was isolated from Acanthopanax senticosus (Rupt et Maxim) Harms. In addition to conventional 1D NMR methods, 2D shift-correlated NMR techniques (HMQC and HMBC) were used for the signal assignments.

Literature involving ³¹P P NMR application to the study of kinetics of energy substances in vivo and in vitro are reviewed. Particular attention has been paid to the energy carrying molecule adenosine-triphosphate.