An expert system for automated structure elucidation utilizing 1 H- 1 H, 13 C- 1 H and 15 N- 1 H 2D NMR correlations

2001 ◽  
Vol 369 (7-8) ◽  
pp. 709-714 ◽  
Author(s):  
K. A. Blinov ◽  
M. E. Elyashberg ◽  
S. G. Molodtsov ◽  
A. J. Williams ◽  
E. R. Martirosian
Keyword(s):  
Expert System ◽  
Structure Elucidation ◽  
2D Nmr

Application of a New Expert System for the Structure Elucidation of Natural Products from Their 1D and 2D NMR Data

2002 ◽  
Vol 65 (5) ◽  
pp. 693-703 ◽  
Author(s):  
Mikhail E. Elyashberg ◽  
Kirill A. Blinov ◽  
Antony J. Williams ◽  
Eduard R. Martirosian ◽  
Sergey G. Molodtsov
Keyword(s):  
Natural Products ◽  
Expert System ◽  
Structure Elucidation ◽  
2D Nmr ◽  
Nmr Data

Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments

ChemInform ◽  
2004 ◽  
Vol 35 (30) ◽  
Author(s):  
Mikhail E. Elyashberg ◽  
Kirill A. Blinov ◽  
Antony J. Williams ◽  
Sergey G. Molodtsov ◽  
Gary E. Martin ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Expert System ◽  
Structure Elucidation ◽  
2D Nmr ◽  
Molecular Fragments ◽  
Nmr Data

Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments

2004 ◽  
Vol 44 (3) ◽  
pp. 771-792 ◽  
Author(s):  
Mikhail E. Elyashberg ◽  
Kirill A. Blinov ◽  
Antony J. Williams ◽  
Sergey G. Molodtsov ◽  
Gary E. Martin ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Expert System ◽  
Structure Elucidation ◽  
2D Nmr ◽  
Molecular Fragments ◽  
Nmr Data

Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data.

ChemInform ◽  
2004 ◽  
Vol 35 (48) ◽  
Author(s):  
Sergey G. Molodtsov ◽  
Mikhail E. Elyashberg ◽  
Kirill A. Blinov ◽  
Antony J. Williams ◽  
Eduard E. Martirosian ◽  
...  
Keyword(s):  
Expert System ◽  
Structure Elucidation ◽  
Nmr Spectra ◽  
2D Nmr ◽  
2D Nmr Spectra

Two Ceramides from Tanacetum artemesioides

2004 ◽  
Vol 59 (3) ◽  
pp. 329-333 ◽  
Author(s):  
Viqar U. Ahmad ◽  
Javid Hussain ◽  
Hidayat Hussain ◽  
Umar Farooq ◽  
Erum Akber ◽  
...  
Keyword(s):  
Inhibitory Activity ◽  
Structure Elucidation ◽  
2D Nmr ◽  
Nmr Analysis ◽  
New Compounds

Two new ceramides have been isolated from Tanacetum artemisioides, besides the known constituents β -sitosterol and β -sitosterol glycoside. The structure elucidation of the isolated new compounds was based primarily on 1D and 2D NMR analysis, including COSY, HMQC, HMBC correlations. The compound 1 and 2 showed inhibitory activity against acetylcholinesterase

Structure Elucidation of Azotobactin 87, Isolated from Azotobacter vinelandii ATCC 12837*, **

1996 ◽  
Vol 51 (3-4) ◽  
pp. 139-150 ◽  
Author(s):  
E. M. Schaffner ◽  
R. Hartmann ◽  
K. Taraz ◽  
H. Budzikiewicz
Keyword(s):  
Structure Elucidation ◽  
Culture Medium ◽  
Azotobacter Vinelandii ◽  
2D Nmr ◽  
Chemical Degradation ◽  
Spectroscopic Methods ◽  
Hydroxybutyric Acid ◽  
Iron Deficient ◽  
N Terminus ◽  
Sequential Information

Abstract Chromopeptide siderophores (azotobactin 87-1 and -II) were isolated from an iron deficient culture medium of Azotobacter vinelandii ATCC 12837 (=DSM 87). Their structures were elu­ cidated by chemical degradation studies and spectroscopic methods, especially 2D-NMR-tech-niques. Total assignments of 1H-, 13C-, and 15N-resonances based on 2D-HOHAHA-, 1H/13C-HMQC-, 1H /13C-HMBC-, 1H /15N-HMQC/TOCSY-, and 1H/15N-HMBC-experiments are given as well as sequential information derived from 1H/1H-NOESY-, 1H /13C-HMBC-and 1H/ 13N-HMBC-experiments. Both Az 87-1 and Az 87-11 consist of a tetracyclic chromophore -(1S)8,9-dihydroxy-4-oxo-2,3,4,5-tetrahydro-1H,10cH-3a,5,10b-triazaacephenantrylene-1-carb-oxylic acid -and a decapeptide chain linked with the N-terminus to the carboxy group of the chromophore containing also modified, non-proteinogenic amino acids. The sequence L-Ser-D-Ser-L-Hse-Gly-D-threo-OHAsp-Hse-Hse-Hse-D-N5OH-N5-R-Hbu-Om-L-Hse was determined for Az 87-1, while Az 87-11 contains a C-terminal L-Hse-lactone instead. Iron is chelated by the catecholic group of the chromophore, the β-hydroxy aspartic acid, and the hydroxamate function formed by N5-hydroxyornithine and R-β-hydroxybutyric acid.

scholarly journals Two New Ballonigrin-type Diterpenoids from the Roots of Ballota limbata

2012 ◽  
Vol 7 (2) ◽  
pp. 1934578X1200700
Author(s):  
Umar Farooq ◽  
Afsar Khan ◽  
Ather Farooq Khan ◽  
Saleha Suleman Khan ◽  
Rizwana Sarwar ◽  
...  
Keyword(s):  
Structure Elucidation ◽  
2D Nmr ◽  
C Nmr

Two new ballonigrin type lactone diterpenoids, named ballonigrin lactone A and B, have been isolated from the roots of Ballota limbata. Structure elucidation of the isolated compounds was based on spectroscopic {IR, 1H- and 13C-NMR, and 2D-NMR (HMQC, HMBC, COSY and NOESY} and EI-MS data.

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