Enhancing Efficiency of Natural Product Structure Revision: Leveraging CASE and DFT over Total Synthesis
Abstract
:1. Introduction
2. Results
2.1. Macahydantoin B
2.2. Clionastatin
2.3. Pyrostatin B (Ectoin)
2.4. Madurastatin C
2.5. Dichomitol
2.6. Samoquasine A
2.7. Palmarumicin B6
2.8. Nocarbenzoxazole G
2.9. Hetiamacin A
2.10. Uniflorine A
2.11. Altechromone A
2.12. Arunicin B
3. Discussion
4. Materials and Methods
4.1. ACD/Structure Elucidator
4.2. DFT Calculations
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Sample Availability
References
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Structure #1 (20) | Structure #2 (19) | Structure #3 | Structure #4 | Structure #5 | Structure #6 | |
---|---|---|---|---|---|---|
RMSD, ppm | 1.11 | 1.75 | 2.73 | 2.85 | 3.62 | 4.06 |
max_dev, ppm | 2.8 | 4.3 | 8.7 | 9.1 | 9.3 | 9.8 |
r | 0.9997 | 0.9991 | 0.9979 | 0.9974 | 0.9959 | 0.9944 |
Structure #1 | Structure #2 (23) | Structure #3 | Original (22) | |
---|---|---|---|---|
RMSD, ppm | 2.71 | 2.01 | 2.39 | 8.69 |
max_dev, ppm | 4.5 | 3.4 | 6.5 | 17.4 |
r | 0.9958 | 0.9981 | 0.9968 | 0.9600 |
Structure #1 (25) | Structure #2 | Structure #3 | Original (24) | |
---|---|---|---|---|
RMSD, ppm | 1.59 | 3.75 | 4.04 | 6.87 |
max_dev, ppm | 3.3 | 9.6 | 10.9 | 22.2 |
r | 0.9996 | 0.9976 | 0.9977 | 0.9927 |
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Elyashberg, M.; Tyagarajan, S.; Mandal, M.; Buevich, A.V. Enhancing Efficiency of Natural Product Structure Revision: Leveraging CASE and DFT over Total Synthesis. Molecules 2023, 28, 3796. https://doi.org/10.3390/molecules28093796
Elyashberg M, Tyagarajan S, Mandal M, Buevich AV. Enhancing Efficiency of Natural Product Structure Revision: Leveraging CASE and DFT over Total Synthesis. Molecules. 2023; 28(9):3796. https://doi.org/10.3390/molecules28093796
Chicago/Turabian StyleElyashberg, Mikhail, Sriram Tyagarajan, Mihir Mandal, and Alexei V. Buevich. 2023. "Enhancing Efficiency of Natural Product Structure Revision: Leveraging CASE and DFT over Total Synthesis" Molecules 28, no. 9: 3796. https://doi.org/10.3390/molecules28093796