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Structural Investigation of Aaptourinamine by a Novel Module-Assembly-Based Calculation.
- Source :
-
Marine drugs [Mar Drugs] 2022 Oct 20; Vol. 20 (10). Date of Electronic Publication: 2022 Oct 20. - Publication Year :
- 2022
-
Abstract
- Natural products have various and complicated structures, which is still a challenge for elucidating these compounds, especially for those lacking two-dimensional nuclear magnetic resonance (2D NMR) correlations mainly caused by high C/H ratios or proton-deficient and multiple heteroatoms through the conventional structural analytical methods. We reported a novel module-assembly calculation method named Dooerafa, which included constructing the meta-structures by a grafting method based on the crucial and the limited 2D NMR correlations, ring-contraction strategy based on mechanic force field and quantum chemical theory, and self-assemble calculation in Python programming for shaping up the structural candidates along with DFT-GIAO calculation. This new method, verified by a known alkaloid spiroreticulatine with the structure determined by X-ray diffraction, was performed for the structural elucidation of aaptourinamine isolated from marine sponge Aaptos suberitoides , showing us a brand new scaffold of imidazo [4,5,1-ij]pyrrolo [3,2-f]quinolin-7(8H)-one, which has a biosynthetic relationship with the bioactive and structurally unique aaptamine alkaloid.
Details
- Language :
- English
- ISSN :
- 1660-3397
- Volume :
- 20
- Issue :
- 10
- Database :
- MEDLINE
- Journal :
- Marine drugs
- Publication Type :
- Academic Journal
- Accession number :
- 36286473
- Full Text :
- https://doi.org/10.3390/md20100649