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(7-BETA)-11,12-O-(3-(((1-PHENYLTHIO)-METHYL)-1H-1,2,3-TRIAZOL-4-YL)-PROPANOYLOXY)-7,20-EPOXYABIETA-8,11,13-TRIEN-20-ONE
SpectraBase Compound ID HGlRs8gX5eK
InChI InChI=1S/C44H48N6O6S2/c1-28(2)33-22-34-35-23-36-43(3,4)20-11-21-44(36,42(53)54-35)39(34)41(56-38(52)19-17-30-25-50(48-46-30)27-58-32-14-9-6-10-15-32)40(33)55-37(51)18-16-29-24-49(47-45-29)26-57-31-12-7-5-8-13-31/h5-10,12-15,22,24-25,28,35-36H,11,16-21,23,26-27H2,1-4H3/t35-,36-,44+/m0/s1
InChIKey CPMLXQLYZGKRND-DEAUEUDZSA-N
Mol Weight 821.0 g/mol
Molecular Formula C44H48N6O6S2
Exact Mass 820.307676 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 32dJbMOVXIM
Name (7-BETA)-11,12-O-(3-(((1-PHENYLTHIO)-METHYL)-1H-1,2,3-TRIAZOL-4-YL)-PROPANOYLOXY)-7,20-EPOXYABIETA-8,11,13-TRIEN-20-ONE
Compound Number 17
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C44H48N6O6S2
InChI InChI=1S/C44H48N6O6S2/c1-28(2)33-22-34-35-23-36-43(3,4)20-11-21-44(36,42(53)54-35)39(34)41(56-38(52)19-17-30-25-50(48-46-30)27-58-32-14-9-6-10-15-32)40(33)55-37(51)18-16-29-24-49(47-45-29)26-57-31-12-7-5-8-13-31/h5-10,12-15,22,24-25,28,35-36H,11,16-21,23,26-27H2,1-4H3/t35-,36-,44+/m0/s1
InChIKey CPMLXQLYZGKRND-DEAUEUDZSA-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 821.022 g/mol
Solvent CDCl3
Source File Reference UWPA3156