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(4AR, 5S,6S,7S,8aS)-2-benzyl-7-(2-ethyl-hexanoyloxy-3,4,4a,5,6,7,8,8a-octahydro-6-methoxy-5-carboxyl-1(2H)-isoquinolone
SpectraBase Compound ID 8b0JdlARgO5
InChI InChI=1S/C26H37NO6/c1-4-6-12-18(5-2)26(31)33-21-15-20-19(22(25(29)30)23(21)32-3)13-14-27(24(20)28)16-17-10-8-7-9-11-17/h7-11,18-23H,4-6,12-16H2,1-3H3,(H,29,30)
InChIKey KXVYVZLRRCNPMA-UHFFFAOYSA-N
Mol Weight 459.6 g/mol
Molecular Formula C26H37NO6
Exact Mass 459.262088 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DcAEbPSeTbq
Name (4AR, 5S,6S,7S,8aS)-2-benzyl-7-(2-ethyl-hexanoyloxy-3,4,4a,5,6,7,8,8a-octahydro-6-methoxy-5-carboxyl-1(2H)-isoquinolone
Comments ISOMER 1 LOW FIELD SHIFTS
Copyright Copyright © 2002-2025 Wiley-VCH GmbH. All Rights Reserved.
Formula C26H37NO6
InChI InChI=1S/C26H37NO6/c1-4-6-12-18(5-2)26(31)33-21-15-20-19(22(25(29)30)23(21)32-3)13-14-27(24(20)28)16-17-10-8-7-9-11-17/h7-11,18-23H,4-6,12-16H2,1-3H3,(H,29,30)
InChIKey KXVYVZLRRCNPMA-UHFFFAOYSA-N
Literature Reference S.F. Martin, H. Rueger, S.A. Williamson, J. Am. Chem. Soc. 109, 6124 (1987).
NMR Standard TMS
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent CDCl3