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METHYL-(11,12-O-(4-(1-BENZYL-1H-1,2,3-TRIAZOL-4-YL)-BUTANOYLOXY)-ABIETA-8,11,13-TRIENE)-20-OATE
SpectraBase Compound ID 32B7GNHgAt2
InChI InChI=1S/C47H56N6O6/c1-32(2)38-27-35-23-24-39-46(3,4)25-14-26-47(39,45(56)57-5)42(35)44(59-41(55)22-13-20-37-31-53(51-49-37)29-34-17-10-7-11-18-34)43(38)58-40(54)21-12-19-36-30-52(50-48-36)28-33-15-8-6-9-16-33/h6-11,15-18,27,30-32,39H,12-14,19-26,28-29H2,1-5H3/t39-,47+/m0/s1
InChIKey RMPOJNXWNNLSAC-NYYHBLAPSA-N
Mol Weight 801.0 g/mol
Molecular Formula C47H56N6O6
Exact Mass 800.426134 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BLBCqAreKRg
Name METHYL-(11,12-O-(4-(1-BENZYL-1H-1,2,3-TRIAZOL-4-YL)-BUTANOYLOXY)-ABIETA-8,11,13-TRIENE)-20-OATE
Compound Number 12
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C47H56N6O6
InChI InChI=1S/C47H56N6O6/c1-32(2)38-27-35-23-24-39-46(3,4)25-14-26-47(39,45(56)57-5)42(35)44(59-41(55)22-13-20-37-31-53(51-49-37)29-34-17-10-7-11-18-34)43(38)58-40(54)21-12-19-36-30-52(50-48-36)28-33-15-8-6-9-16-33/h6-11,15-18,27,30-32,39H,12-14,19-26,28-29H2,1-5H3/t39-,47+/m0/s1
InChIKey RMPOJNXWNNLSAC-NYYHBLAPSA-N
Literature Reference Author M.W.PERTINO,C.THEODULOZ,E.BUTASSI,S.ZACCHINO,G.SCHMEDA-HIRSC HMANN
Literature Reference Citation MOLECULES,20,8666(2015)
Literature Reference DOI 10.3390/molecules20058666
Molecular Weight 800.998 g/mol
Solvent CDCl3
Source File Reference UWPA3151