The role of computer-assisted structure elucidation (CASE)programs in the structure elucidation of complex natural products. (Record no. 51935)
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| fixed length control field | 02290nam a2200193Ia 4500 |
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| control field | MX-MdCICY |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20250625160217.0 |
| 040 ## - CATALOGING SOURCE | |
| Transcribing agency | CICY |
| 090 ## - LOCALLY ASSIGNED LC-TYPE CALL NUMBER (OCLC); LOCAL CALL NUMBER (RLIN) | |
| Classification number (OCLC) (R) ; Classification number, CALL (RLIN) (NR) | B-17773 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 250602s9999 xx |||||s2 |||| ||und|d |
| 245 10 - TITLE STATEMENT | |
| Title | The role of computer-assisted structure elucidation (CASE)programs in the structure elucidation of complex natural products. |
| 490 0# - SERIES STATEMENT | |
| Volume/sequential designation | Natural Product Reports, https://doii.org/10.1039/C0NP00007K, 2019 |
| 520 3# - SUMMARY, ETC. | |
| Summary, etc. | There are still a disturbing number of incorrect natural product structure elucidations reported in the literature. The use of Computer-Assisted Structure Elucidation (CASE)programs can minimize this risk by generating all structures that are consistent with the input data and by ranking these structures in order of probability. They can successfully determine structures for complex natural products, with the possible exception of compounds with very few protons. Current CASE programs utilize mainly 2D COSY and HMBC correlation data for structure generation with a starting assumption that all observed peaks are due to pairs of atoms no more than 3 bonds apart. We discuss these assumptions and the problems that occur when they are violated. We also discuss the advantages and disadvantages of other types of 2D data that could be included at the structure generation stage. Four different CASE programs are described with particular emphasis on how they deal with the presence of longer range correlation peaks. These programs provide only planar skeletal structures. However, a new program that relies on different types of stereospecific NMR data to determine 3D structures is also described. Other types of computer assistance for structure elucidation are discussed, including the increasing use of theoretical DFT calculations to determine 3D structures and to predict chemical shifts. Finally, we suggest possible improvements in these programs and suggest that a challenge match between the developers of current CASE programs would be useful. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Burns, D. C. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Mazzola, E. P. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Reynolds, W. F. |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | <a href="https://drive.google.com/file/d/1ILp3_AIEwv3ZFYE-1rojtGBPRaZruEoA/view?usp=drivesdk">https://drive.google.com/file/d/1ILp3_AIEwv3ZFYE-1rojtGBPRaZruEoA/view?usp=drivesdk</a> |
| Public note | Para ver el documento ingresa a Google con tu cuenta: @cicy.edu.mx |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Source of classification or shelving scheme | Clasificación local |
| Koha item type | Documentos solicitados |
| Lost status | Source of classification or shelving scheme | Damaged status | Not for loan | Collection | Home library | Current library | Shelving location | Date acquired | Total checkouts | Full call number | Date last seen | Price effective from | Koha item type |
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| Clasificación local | Ref1 | CICY | CICY | Documento préstamo interbibliotecario | 25.06.2025 | B-17773 | 25.06.2025 | 25.06.2025 | Documentos solicitados |