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Supplementary Information
Copaifera multijuga, Copaifera pubiflora and Copaifera trapezifolia Oleoresins: Chemical
Characterization and in vitro Cytotoxic Potential against Tumoral Cell Lines
Luiza J. Carneiro,a Thercius O. Tasso,a Mario F. C. Santos,a Mirian O. Goulart,a Raquel A. dos Santos,a
Jairo K. Bastos,b Jonas J. M da Silva,b,c Antônio E. M. Crotti,c Renato L. T. Parreira, a
Renato P. Orenha, a Rodrigo C. S. Veneziani *,a and Sérgio R. Ambrósio*,a
aNúcleo de Pesquisa em Ciências Exatas e Tecnológicas, Universidade de Franca, Av. Dr. Armando de Salles Oliveira 201, 14404-600 Franca-SP, Brazil
bDepartamento de Física e Química, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade
de São Paulo, Av. do Café s/n, 14040-903 Ribeirão Preto-SP, Brazil
cDepartamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Av. do Café s/n, 14040-903 Ribeirão Preto-SP, Brazil
_____________________________________________________
*e-mail: [email protected]; [email protected]
Figure S1. 1H NMR spectrum (400 MHz, CDCl3) of Ct1.
Figure S2. 13 C NMR spectrum (100 MHz, CDCl3) of Ct1.
Figure S3. DEPT 135 spectrum (100 MHz, CDCl3) of Ct1.
Figure S4. COSY spectrum (CDCl3) of Ct1.
Figure S5. HSQC spectrum (CDCl3) of Ct1.
Figure S6. HMBC spectrum (CDCl3) of Ct1.
Figure S7. 1H NMR spectrum (400 MHz, CDCl3) of Ct2.
Figure S8. 13C NMR spectrum (100 MHz, CDCl3) of Ct2.
Figure S9. DEPT 135 spectrum (100 MHz, CDCl3) of Ct2.
Figure S10. COSY spectrum (CDCl3) of Ct2.
Figure S11. HSQC spectrum (CDCl3) of Ct2.
Figure S12. HMBC spectrum (CDCl3) of Ct2.
Figure S13. HOMO and LUMO representation of the compounds Cm4, Cp2 and Ct2.
Table S1. Molecular and electronic proprieties calculated for Ct2, Cp2, and Cm4
Molecular and electronic proprieties Ct2 Cp2 Cm4
Dipole moment / Debye
Molecular volume / Å3
Surface area / Å2
logP
EHOMO / a.u. − − −
ELUMO / a.u. − − −
ΔEgap / eV 4.92 5.08 5.46
EHOMO: highest occupied molecular orbital energy; ELUMO: lowest unoccupied molecular orbital energy.