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This is the peer reviewed version of the following article:Navarro-Vázquez, A., Santamaría-Fernández, R., & Sardina, F. (2018). MSpin-JCoupling. A modular program for prediction of scalar couplings and fast implementation of Karplus relationships. Magnetic Resonance In Chemistry, 56(6), 505-512, which has been published in final form at https://doi.org/10.1002/mrc.4667. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions MSpin‐JCoupling is a modular program for the prediction of scalar couplings using a large variety of Karplus relationships. The program was specially designed for small molecule analysis and can be run in graphical or command‐line mode. The architecture of the program is highly modular, and new equations can be rapidly implemented, through a complete C++ programming interface, and deployed as run‐time loadable plugins Ministerio de Ciencia e Innovación. Grant Number: PET2008‐074 Consellería de Cultura, Educación e Ordenación Universitaria, Xunta de Galicia. Grant Number: Consellería de Educación 2009/071 Spanish Ministerio de Ciencia e Innovación. Grant Number: PET2008‐074 Xunta de Galicia for a Parga Pondal. Grant Number: Consellería de Educación 2009/071 SI

This is the peer reviewed version of the following article: Domínguez, J., Fernández-Nieto, F., Brea, J., Catto, M., Paleo, M., & Porto, S. et al. (2016). 8-Aminomethyl-7-hydroxy-4-methylcoumarins as Multitarget Leads for Alzheimer's Disease. Chemistryselect, 1(11), 2742-2749, which has been published in final form at https://doi.org/10.1002/slct.201600735. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions This work is part of our ongoing research in the discovery of multitarget therapeutic agents for Alzheimer's disease (AD). A literature screening, based on our recently proposed pharmacophore, led to the identification of 8‐aminomethyl‐7‐hydroxy‐4‐methyl coumarins as potential multitarget leads for AD. The results of a computer‐assisted protocol developed by us to validate multitarget hits for AD indicated that our coumarin candidates were viable leads only for AChE inhibition as later validated by biological assays. The results of BChE binding and propidium displacement assays indicate that our first generation compounds bind to the PAS site in AChE. We designed new generations of coumarin derivatives with a longer substituent at position 8 aimed at leads with more efficient interaction at the catalytic anionic site (CAS). Inhibition data and docking simulations indicated that an anilino‐capping group reached the CAS region of AChE and determined also a higher inhibitory potency towards BChE. The best compound obtained, with a N‐benzylpiperidine fragment, displayed sub‐micromolar affinity for AChE, affinity for BChE, and precluded Aβ‐amyloid aggregation with a potency similar to that of 9,10‐anthraquinone, making it a multitarget lead viable for further improvement Financial support from the Ministerio de Economia y Competitividad of Spain (Project CTQ2014‐55208‐P) and the Xunta de Galicia (10CSA209063PR and GRC2014/029) is gratefully acknowledged. The Italian authors thank the University of Bari for partial financial support (Fondi di Ateneo 2014–2015) SI

A ΔGeq stability scale of secondary a-oxy-organolithium compounds was established from measurements of tin-lithium exchange equilibria in THF, and the quantitative effects of substituents at the anionic center on carbanion stability are presented. A new lead-lithium exchange equilibrium reaction was also investigated and shown to be a very useful alternative for the determination of the relative stability of the more sterically hindered organolithium compounds. Alkyl groups adversely affect the stability of organolithium compounds when attached to the carbon bearing the negative charge, but the extent of this effect is highly dependent on the nature of the rest of the substituents attached to the anionic center. Quantitative data on the stabilization imparted to organolithium compounds by Li-O and Li-N chelation have been determined for a variety of systems. The for mation of four- and five-membered chelate rings leads to a considerable stabilization of the organolithium compound, while chelation through the formation of six-membered rings affords no extra stabilization to this type of organometallics. Multinuclear NMR experiments carried out on several α-oxyorganolithium compounds to determine their aggregation state are supportive of these species being monomers in THF solution. © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.

A two-step, stereoselective procedure for the synthesis of nine- and ten-membered carbocycles from readily available phthalates is described. A variety of dialkyl phthalates have been transformed into [6,n]-fused bicyclo systems (n = 5, 6, 7) by a dearomatization/cyclization process and then converted into cyclonona- and cyclodecadienes through a bond cleavage reaction, whereby both processes are promoted by alkaline metals in THF.

Magnetic Resonance Companion (MestRe-C) is a software package that offers state-of-the-art facilities for data processing, visualization, and analysis of high-resolution nuclear magnetic resonance (NMR) data, combined with a robust, user-friendly graphical interface that fully exploits the power and flexibility of the Windows platform. The program provides a variety of conversion facilities for most NMR spectrometer formats and includes all the conventional processing, displaying, and plotting capabilities of an NMR program, as well as more advanced processing techniques. A brief review of the basic concepts of NMR data processing is included also. © 2003 Wiley Periodicals, Inc. Concepts Magn Reson Part A 19A: 80–96, 2003.

A highly efficient synthesis of bridged bicyclic compounds based on reductive alkyltin of anthracene dicarboxylate (I) is presented.

The process is applied to the synthesis of the tricyclic benzofuran derivative (XIX), a valuable intermediate in the synthesis of galantamine alkaloid acting as a selective acetylcholinesterase inhibitor.

This is the peer reviewed version of the following article: Pérez-Vázquez, J., Veiga, A., Prado, G., Sardina, F., & Paleo, M. (2012). Enantioselective Annulation Reactions of Bisenolates Prepared Through Dearomatization Reactions of Aromatic and Heteroaromatic Diesters. European Journal Of Organic Chemistry, 2012(5), 975-987, which has been published in final form at https:// doi.org/10.1002/ejoc.201101427. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions A one‐pot, enantioselective strategy for the dearomatization–annulation of aromatic diesters to give a range of highly functionalized polycyclic molecules with excellent enantioselectivity is presented. This methodology is based on the reaction of bisenolates, prepared by treating aromatic diesters with trialkyltin lithium reagents, which involves a stanna‐Brook rearrangement, with 1,ω‐dihaloalkanes and other biselectrophiles. We have also developed experimental conditions for performing these reactions with substoichiometric amounts of the required tin reagent by in situ recycling of Me6Sn2 into Me3SnLi with excess lithium metal, and provide a study of the scope and limitations of this synthetic methodology Financial support from Spanish MCYT (fellowship to A. V.) and Xunta de Galicia (Grants 10PXIB209113PR and 10PXIB209155PR) is gratefully acknowledged SI

Reaction of Me3SnLi with aromatic and heteroaromatic diesters proceeds through a fast stanna-Brook rearrangement that generates an stable bis-enolate which can be regioselectively alkylated and cyclized, in one step, to bicyclic compounds containing 6,5-, 6,6-, and 6,7-fused ring systems.