Zobrazeno 1 - 10
of 18
pro vyhledávání: '"María Marta Zanardi"'
Autor:
Yi-Hsuan Tsai, Milagros Amichetti, María Marta Zanardi, Rafael Grimson, Antonio Hernandez Daranas, Ariel M. Sarotti
Publikováno v:
Organic Letters. 24:7487-7491
A new tool, ML-J-DP4, provides an efficient and accurate method for determining the most likely structure of complex molecules within minutes using standard computational resources. The workflow involves combining fast Karplus-type J calculations wit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b4b9628fc8402f3f16e00ec171dc0ac1
https://doi.org/10.1021/acs.orglett.2c01251
https://doi.org/10.1021/acs.orglett.2c01251
The use of quantum-based NMR methods to complement and guide the connectivity and stereochemical assignment of natural and unnatural products has grown enormously. One of the unsolved problems is related to the improper calculation of the conformatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c6921c29c2695682e6a7179ec49614b0
https://doi.org/10.26434/chemrxiv-2023-tkrq3
https://doi.org/10.26434/chemrxiv-2023-tkrq3
Publikováno v:
Organic Letters. 22:3561-3565
Managing and processing hundreds or thousands of files to perform an in silico structural assignment can be tedious work. Recent years have witnessed a booming need for automation to facilitate the task. In this work, we explore the repercussions of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::382ccc06738b680efbb1d79f80fba570
https://doi.org/10.1021/acs.orglett.0c01001
https://doi.org/10.1021/acs.orglett.0c01001
Publikováno v:
Natural product reports. 39(1)
Covering: 2015 up to the end of 2020Even in the golden age of NMR, the number of natural products being incorrectly assigned is becoming larger every day. The use of quantum NMR calculations coupled with sophisticated data analysis provides ideal com
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a797a08b56f481dc3164d6a28364570
https://pubmed.ncbi.nlm.nih.gov/34212963
https://pubmed.ncbi.nlm.nih.gov/34212963
Publikováno v:
Organic Letters. 2019, 22 (1)
Repositorio Institucional (UCA)
Pontificia Universidad Católica Argentina
instacron:UCA
Repositorio Institucional (UCA)
Pontificia Universidad Católica Argentina
instacron:UCA
Fil: Zanardi, María M. Pontificia Universidad Católica Argentina. Facultad de Química e Ingeniería del Rosario; Argentina Fil: Marcarino, Maribel O. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Química Rosario; Arge
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e13c464ddcff6222c19b806432253fd
https://doi.org/10.1021/acs.orglett.9b03866
https://doi.org/10.1021/acs.orglett.9b03866
Autor:
Ariel M. Sarotti, María Marta Zanardi
Publikováno v:
The Journal of organic chemistry. 86(12)
DP4+ is a popular tool for structural elucidation using GIAO NMR calculations. The method was built with 16 statistical parameters [μ,σ,ν], which depend on the level of theory. Herein, we deeply analyzed the sensitivity of DP4+ when using improper
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9ba2c3aac7bbdc6c72cef06db6ea1289
https://pubmed.ncbi.nlm.nih.gov/34101443
https://pubmed.ncbi.nlm.nih.gov/34101443
Publikováno v:
Carbohydrate Research. Vol. 474, 2019
Repositorio Institucional (UCA)
Pontificia Universidad Católica Argentina
instacron:UCA
Repositorio Institucional (UCA)
Pontificia Universidad Católica Argentina
instacron:UCA
Hyacinthacines are important members of the pyrrolizidine family, with several compounds having ambiguous, revised or unverified structures. Herein we thoroughly explored the performance DP4 and DP4+ for the in silico stereoassignment of hyacinthacin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::348001ad172f93c5d0ec23d09f79aee9
https://repositorio.uca.edu.ar/handle/123456789/9025
https://repositorio.uca.edu.ar/handle/123456789/9025
Publikováno v:
The Journal of Organic Chemistry. 2018;83(19):11839–11849
Repositorio Institucional (UCA)
Pontificia Universidad Católica Argentina
instacron:UCA
Repositorio Institucional (UCA)
Pontificia Universidad Católica Argentina
instacron:UCA
Fil: Zanardi, María Marta. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Área Farmacognosia; Argentina Fil: Zanardi, María Marta. Pontificia Universidad Católica Argentina. Facultad de Química e Ingenier
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f9e8b0788fe9542fda2c918611e507f
https://repositorio.uca.edu.ar/handle/123456789/8669
https://repositorio.uca.edu.ar/handle/123456789/8669
Autor:
Ariel M. Sarotti, María Marta Zanardi
Publikováno v:
The Journal of Organic Chemistry Vol.80, 2015
Repositorio Institucional (UCA)
Pontificia Universidad Católica Argentina
instacron:UCA
Repositorio Institucional (UCA)
Pontificia Universidad Católica Argentina
instacron:UCA
Fil: Zanardi, María M. Pontificia Universidad Católica Argentina. Facultad de Química e Ingeniería “Fray Rogelio Bacón”; Argentina Fil: Zanardi, María M. Consejo Nacional de Investigaciones Científicas y Técnicas de Argentina. Instituto
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fd82d2f67644e3bce8ad71964ca7314b
https://doi.org/10.1021/acs.joc.5b01663
https://doi.org/10.1021/acs.joc.5b01663
Publikováno v:
RepHipUNR (UNR)
Universidad Nacional de Rosario
instacron:UNR
Universidad Nacional de Rosario
instacron:UNR
We have developed a simple procedure for the preparation of chiral 1,3-aminoalcohols using the biomass derivative levoglucosenone, as the chiral starting material. 1,3-aminoalcohols, bearing primary and tertiary amino groups, were tested as chiral ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f775ea324f60340631e7917e065aeb1d
https://doi.org/10.1016/j.tetlet.2015.04.051
https://doi.org/10.1016/j.tetlet.2015.04.051