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METHYL-(11,12-O-(4-(((1-PHENYLTHIO)-METHYL)-1H-1,2,3-TRIAZOL-4-YL)-BUTANOYLOXY)-ABIETA-8,11,13-TRIENE)-20-OATE
SpectraBase Compound ID EKjCH4tBtT3
InChI InChI=1S/C47H56N6O6S2/c1-32(2)38-27-33-23-24-39-46(3,4)25-14-26-47(39,45(56)57-5)42(33)44(59-41(55)22-13-16-35-29-53(51-49-35)31-61-37-19-10-7-11-20-37)43(38)58-40(54)21-12-15-34-28-52(50-48-34)30-60-36-17-8-6-9-18-36/h6-11,17-20,27-29,32,39H,12-16,21-26,30-31H2,1-5H3/t39-,47+/m0/s1
InChIKey TVNSYNMPICCDQN-NYYHBLAPSA-N
Mol Weight 865.1 g/mol
Molecular Formula C47H56N6O6S2
Exact Mass 864.370276 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2k4SXQoNbHp
Name METHYL-(11,12-O-(4-(((1-PHENYLTHIO)-METHYL)-1H-1,2,3-TRIAZOL-4-YL)-BUTANOYLOXY)-ABIETA-8,11,13-TRIENE)-20-OATE
Compound Number 10
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C47H56N6O6S2
InChI InChI=1S/C47H56N6O6S2/c1-32(2)38-27-33-23-24-39-46(3,4)25-14-26-47(39,45(56)57-5)42(33)44(59-41(55)22-13-16-35-29-53(51-49-35)31-61-37-19-10-7-11-20-37)43(38)58-40(54)21-12-15-34-28-52(50-48-34)30-60-36-17-8-6-9-18-36/h6-11,17-20,27-29,32,39H,12-16,21-26,30-31H2,1-5H3/t39-,47+/m0/s1
InChIKey TVNSYNMPICCDQN-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 865.118 g/mol
Solvent CDCl3
Source File Reference UWPA3149