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SONGARICALARIN_C;(3-S,3A-R,4-R,5-S,6-R,7-S,7A-S)-1-(1-ETHYLIDENE)-OCTAHYDRO-3,6-BIS-[(2-METHYLBUTANOYL)-OXY]-4-CHLOROMETHYL-4-HYDROXY

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SONGARICALARIN_C;(3-S,3A-R,4-R,5-S,6-R,7-S,7A-S)-1-(1-ETHYLIDENE)-OCTAHYDRO-3,6-BIS-[(2-METHYLBUTANOYL)-OXY]-4-CHLOROMETHYL-4-HYDROXY
SpectraBase Compound ID 9vY5NrczDra
InChI InChI=1S/C31H45ClO9/c1-9-16(5)13-20(33)39-27-26(41-29(36)18(7)11-3)22(30(8)15-38-30)21-19(12-4)24(34)25(23(21)31(27,37)14-32)40-28(35)17(6)10-2/h12-13,17-18,21-23,25-27,37H,9-11,14-15H2,1-8H3/b16-13+,19-12+/t17?,18?,21-,22-,23-,25-,26+,27+,30+,31+/m0/s1
InChIKey IUPCAKPGHKSLTM-WEXUISRSSA-N
Mol Weight 597.1 g/mol
Molecular Formula C31H45ClO9
Exact Mass 596.275211 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9qWk2P5rQtI
Name SONGARICALARIN_C;(3-S,3A-R,4-R,5-S,6-R,7-S,7A-S)-1-(1-ETHYLIDENE)-OCTAHYDRO-3,6-BIS-[(2-METHYLBUTANOYL)-OXY]-4-CHLOROMETHYL-4-HYDROXY
Compound Number 3
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C31H45ClO9
InChI InChI=1S/C31H45ClO9/c1-9-16(5)13-20(33)39-27-26(41-29(36)18(7)11-3)22(30(8)15-38-30)21-19(12-4)24(34)25(23(21)31(27,37)14-32)40-28(35)17(6)10-2/h12-13,17-18,21-23,25-27,37H,9-11,14-15H2,1-8H3/b16-13+,19-12+/t17?,18?,21-,22-,23-,25-,26+,27+,30+,31+/m0/s1
InChIKey IUPCAKPGHKSLTM-WEXUISRSSA-N
Literature Reference Author Q.WANG,T.H.CHEN,K.F.BASTOW,S.L.MORRIS-NATSCHKE,K.H.LEE,D.F.C HEN
Literature Reference Citation J.NAT.PROD.,76,305(2013)
Literature Reference DOI 10.1021/np300532p
Molecular Weight 597.146 g/mol
Sample ID 42247
Solvent CDCl3