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#SI-5;1-BENZYL-1-[(1R,3S,6R,7R,10S,11S,14S,15R)-3,11-DIHYDROXY-6,10-DIMETHYL-16-(5-METHYLTHIOPHENE-2-CARBONYL)-PENTACYCLO-[13.2.2.0(1,6).0(7,15).0(10,14)]-NONA
SpectraBase Compound ID Ivcj4K88lY3
InChI InChI=1S/C42H48N2O4S/c1-28-14-15-33(49-28)36(46)32-25-40-22-23-42(32)34(38(40,2)19-16-31(45)24-40)17-20-39(3)35(42)18-21-41(39,48)27-44(26-29-10-6-4-7-11-29)37(47)43-30-12-8-5-9-13-30/h4-15,22-23,25,31,34-35,45,48H,16-21,24,26-27H2,1-3H3,(H,43,47)/t31-,34+,35+,38+,39-,40-,41+,42+/m0/s1
InChIKey FNVJHXPLAVQKKA-XWELUHRUSA-N
Mol Weight 676.9 g/mol
Molecular Formula C42H48N2O4S
Exact Mass 676.333479 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6sojxHda712
Name #SI-5;1-BENZYL-1-[(1R,3S,6R,7R,10S,11S,14S,15R)-3,11-DIHYDROXY-6,10-DIMETHYL-16-(5-METHYLTHIOPHENE-2-CARBONYL)-PENTACYCLO-[13.2.2.0(1,6).0(7,15).0(10,14)]-NONA
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C42H48N2O4S
InChI InChI=1S/C42H48N2O4S/c1-28-14-15-33(49-28)36(46)32-25-40-22-23-42(32)34(38(40,2)19-16-31(45)24-40)17-20-39(3)35(42)18-21-41(39,48)27-44(26-29-10-6-4-7-11-29)37(47)43-30-12-8-5-9-13-30/h4-15,22-23,25,31,34-35,45,48H,16-21,24,26-27H2,1-3H3,(H,43,47)/t31-,34+,35+,38+,39-,40-,41+,42+/m0/s1
InChIKey FNVJHXPLAVQKKA-XWELUHRUSA-N
Literature Reference Author N.KUMAR,M.KIUCHI,J.A.TALLARICO,S.L.SCHREIBER
Literature Reference Citation ORG.LETTERS,7,2535(2005)
Literature Reference DOI 10.1021/ol0504345
Molecular Weight 676.914 g/mol
Sample ID 42964
Solvent CDCl3