Chemical Structure Elucidation from 13C NMR Chemical Shifts: Efficient Data Processing Using Bipartite Matching and Maximal Clique Algorithms

2014 ◽  
Vol 54 (4) ◽  
pp. 1027-1035 ◽  
Author(s):  
Shungo Koichi ◽  
Masaki Arisaka ◽  
Hiroyuki Koshino ◽  
Atsushi Aoki ◽  
Satoru Iwata ◽  
...  
Keyword(s):  
Data Processing ◽  
13C Nmr ◽  
Structure Elucidation ◽  
Chemical Structure ◽  
Chemical Shifts ◽  
Maximal Clique ◽  
Bipartite Matching ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Efficient Data

scholarly journals Anthraquinones from the bark of Senna macranthera

2011 ◽  
Vol 83 (4) ◽  
pp. 1159-1164 ◽  
Author(s):  
Alexsandro Branco ◽  
Angelo C. Pinto ◽  
Jan Schripsema ◽  
Raimundo Braz-Filho
Keyword(s):  
Methyl Ether ◽  
13C Nmr ◽  
Chemical Structure ◽  
Natural Compound ◽  
Chemical Shifts ◽  
Typical Representative ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Ms Analysis

2-acetyl physcion (2-acetyl-1,8-dihydroxy-6-methoxy-3-methyl-9,10-anthraquinone, 2), a rare anthraquinone, was isolated from Senna macranthera var. nervosa (Vogel) H.S. Irwin & Barneby (Fabaceae). The chemical structure was elucidated and all ¹H and 13C NMR chemical shifts were assigned by NMR one- (¹HNMR, {¹H}-13CNMR, and APT-13CNMR) and two (COSY, NOESY, HMQC and HMBC) dimensional of this natural compound. Furthermore, the minor anthraquinones chrysophanol (3), chrysophanol-8-methyl ether (4) and physcion (5) were characterized by GC-MS analysis. The occurrence of the anthraquinones 3-5 confirms that S. macranthera is a typical representative of the genus Senna.

ChemInform Abstract: Comparative Study of 13C NMR Chemical Shifts of Anisoles and Thioanisoles.

ChemInform ◽  
2010 ◽  
Vol 24 (23) ◽  
pp. no-no
Author(s):  
V. BALIAH ◽  
V. PREMASAGAR ◽  
M. UMA ◽  
A. MANGALAMUDAIYAR
Keyword(s):  
Comparative Study ◽  
13C Nmr ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts

High Cost-Effectiveness Ratio: GIAO-mPW1PW91/6-31 G(d)//PM7 Scaling Factor for 13C NMR Chemical Shifts Calculation

2015 ◽  
Vol 12 (9) ◽  
pp. 2195-2201 ◽  
Author(s):  
Fabio Luiz Paranhos Costa ◽  
Ana Carolina Ferreira de Albuquerque ◽  
Fernando Martins dos Santos Junior ◽  
Mauro Barbosa de Amorim
Keyword(s):  
Cost Effectiveness ◽  
13C Nmr ◽  
Chemical Shifts ◽  
Scaling Factor ◽  
Cost Effectiveness Ratio ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts
Sign in / Sign up

Export Citation Format

Share Document