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231225s2022 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.5256
|2 doi
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|a pubmed24n1122.xml
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|a (NLM)35137439
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|a eng
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|a Semenov, Valentin A
|e verfasserin
|4 aut
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|a Computational NMR of natural products
|b On the way to super large molecules exemplified with alasmontamine A
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|c 2022
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 12.04.2022
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|a Date Revised 22.04.2022
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2022 John Wiley & Sons, Ltd.
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|a 1 H and 13 C nuclear magnetic resonance (NMR) chemical shifts of a tetrakis monoterpene indole alkaloid alasmontamine A with a molecular formula of C84 H91 N8 O12 have been calculated at the PBE0/pcSseg-2//pcseg-2 level of theory on M06-2X/aug-cc-pVDZ geometry. In the course of the preliminary conformational search, six true minimum energy conformers were identified that can contribute to the actual conformation of this huge alkaloid. Calculated chemical shifts generally demonstrated a good agreement with available experimental data characterized with a corrected mean absolute error of 0.10 ppm for the range of about 7 ppm for protons and 1.1 ppm for the range of about 160 ppm for carbons
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|a Letter
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|a DFT
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|a alasmontamine
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|a computational 1H and 13C NMR
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|a Biological Products
|2 NLM
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|a Protons
|2 NLM
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|a Secologanin Tryptamine Alkaloids
|2 NLM
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|a alasmontamine A
|2 NLM
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|a Krivdin, Leonid B
|e verfasserin
|4 aut
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 60(2022), 5 vom: 10. Mai, Seite 515-524
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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|g volume:60
|g year:2022
|g number:5
|g day:10
|g month:05
|g pages:515-524
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|u http://dx.doi.org/10.1002/mrc.5256
|3 Volltext
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