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Tuesday, 2 June 2015

1H NMR spectrum of mycophenolic acid

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Figure 1 Structures of the compounds mycophenolic acid and 5-hydroxy-7-methoxy-4-methylphthalide.

 1H, 13C and gHMBC NMR data for the compounds mycophenolic acid and 5-hydroxy-7methoxy-4methylphthalide 
Position Mycophenolic acid 5-hydroxy-7methoxy-4methylphthalide
δ 13C δ 1H (multiplicity, J in Hz) 1H-13C gHMBC* δ 13C δ 1H (multiplicity, J in Hz) 1H-13C gHMBC *
1 173.0 - 173.0 - -
3 70.0 5.18 (2H, br s) 1; 3a 68.0 5.15 (2H, br s) 1; 3a; 4; 5; 7; 7a
3a 122.1 - - 104.0 - -
4 116.7 - - 110.0 - -
5 163.7 - - 163.0 --
6 106.4 - - 98.0 6.49 (1H, s)1; 4; 5; 7; 7a
7 153.7 - - 158.0 --
7a 144.0 - - 151.0 --
8 61.0 3.74 (3H, s) 5 57.0 3.79 (3H, s)7
9 11.5 2.13 (3H, s) 3; 3a; 4; 5 11.0 1.95 (3H, s)3a; 4; 5
OH - 7.67 (1H, br s) - - 10.59 (1H, br s)4; 6; 5
1’ 179.1 - - - --
2’ 32.7 2.38-2.47 (2H, m) 1’; 3’; 4’ - --
3’ 34.2 2.24-2.32 (2H, m) 1’; 2’; 4’; 5’; 7’ - --
4’ 133.9 - - - --
5’ 123.0 5.23-5.28 (1H, m) 3’; 7’ - - -
6’ 22.3 3.37 (2H, br d; 6.8) 5; 7; 5’ - - -
7’ 16.1 1.78 (3H, s) 3’; 4’; 5’ --

Abbreviations: s - singlet, br s - broad singlet, br d - broad doublet, m - multiplet.
*
gHMBC data set: the numbers correspond to the correlated carbons.
The 1H NMR spectrum of the mycophenolic acid (Figure 2) showed signals for a methyl group at δ 1.78 (H-7', singlet, 3H) and a methyl group linked to aromatic ring at δ 2.13 (H-9, singlet, 3H), a signal for a methoxyl group at δ 3.74 (H-8, singlet, 3H), two signals corresponding to aliphatic methylenes in the region of δ 2.47 to δ 2.38 (H-3a' and H-3b', multiplet 2H), of δ 2.32 to δ 2.24 (H-2', multiplet, 2H), a broad doublet for a methylene group at δ 3.37 (H-6', 2H), a broad singlet at δ 5.18 (H-3, 2H) referring to an aliphatic methylene bearing oxygen, and a multiplet for a methyne group of δ 5.23 to δ 5.28 (H-5',1H).


Figure 2 1H NMR spectrum of mycophenolic acid (400 MHz, CDCl3).


Figure 3 1H NMR spectrum of 5-hydroxy-7-methoxy-4-methylphthalide (400 MHz, DMSO).

 http://www.scielo.br/scielo.php?pid=S0001-37652013000200487&script=sci_arttext

Anais da Academia Brasileira de Ciências

Print version ISSN 0001-3765

An. Acad. Bras. Ciênc. vol.85 no.2 Rio de Janeiro Apr./June 2013 Epub June 17, 2013

http://dx.doi.org/10.1590/S0001-37652013005000024 

Angela M.M.P. ValenteI, Antonio G. FerreiraII, Cristina DaolioII, Edson Rodrigues FilhoIII, Elisangela F. BoffoIV, Antonia Q.L. SouzaV, Fernanda L.S. SebastianesVI, Itamar S. MeloI
ILaboratório de Microbiologia Ambiental, Embrapa Meio Ambiente (CNPMA), Via SP 340, Km 127,5, Caixa Postal 69, 13820-000 Jaguariúna, SP, Brasil
IILaboratório de Ressonância Magnética Nuclear and Laboratório de Microbiologia Molecular e Espectroscopia de Massas, Departamento de Química, Universidade Federal de São Carlos (UFSCar), Via Washington Luís, Km 235, Caixa Postal 676, 13565-905 São Carlos, SP, Brasil
IIILaboratório de Microbiologia Molecular e Espectroscopia de Massas, Departamento de Química, Universidade Federal de São Carlos (UFSCar), Via Washington Luís, Km 235, Caixa Postal 676, 13565-905 São Carlos, SP, Brasil
IVDepartamento de Química Orgânica, Instituto de Química, Universidade Federal da Bahia (UFBA), Rua Barão de Geremoabo, 147, Campus Universitário de Ondina, 40170-115 Salvador, BA, Brasil
VLaboratório de Produtos de Origem Microbiana, Instituto de Ciências Biológicas/ ICB-DFCA, Universidade Federal do Amazonas (UFAM), Av. General Rodrigo Octávio Jordão Ramos, 3000, Campus Universitário, Coroado I, 69077-000 Manaus, AM, Brasil
VIDepartamento de Genética, Escola Superior de Agricultura ‘Luiz de Queiroz’, Universidade de São Paulo (USP), Avenida Pádua Dias, 11, Caixa Postal 83, 13400-970 Piracicaba, SP, Brasil



In the 3JCH gHMBC experiment (Figure 4), H-3 correlated with C3a (δ 104.0), C4 (δ 110.0), C5 (δ 163.0), C7 (δ 158.0), C7a (δ151.0) and C1 (δ 173.0); H-6 correlated with C1, C4, C5, C7 and C7a; H-8 correlated with C3a, C4 and C5 and H-9 correlated with C7.

Figure 4 gHMBC NMR experiment of 5-hydroxy-7-methoxy-4-methylphthalide (400 MHz, DMSO) and important long range 







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