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#SI-12;(2S,5S,6S,13S,9E)-5-[N-BENZYL-N-[3-BENZYLOXY-(2-R)-2-HYDROXYPROPYL]-AMINOMETHYL]-5,13-DIHYDROXY-6,10-DIMETHYLTRICYCLO-[13.2.2.0(2,6)]-NONADECA-1(17),9,1
SpectraBase Compound ID J1vkn4eAoX5
InChI InChI=1S/C45H55NO5S/c1-32-11-10-23-44(3)41(39-20-18-36(25-37(47)19-16-32)26-40(39)43(49)42-21-17-33(2)52-42)22-24-45(44,50)31-46(27-34-12-6-4-7-13-34)28-38(48)30-51-29-35-14-8-5-9-15-35/h4-9,11-15,17-18,20-21,26,37-38,41,47-48,50H,10,16,19,22-25,27-31H2,1-3H3/b32-11+/t37-,38+,41-,44-,45+/m0/s1
InChIKey GKVVZEZPCXVRGZ-MMSMDUHOSA-N
Mol Weight 722.0 g/mol
Molecular Formula C45H55NO5S
Exact Mass 721.380095 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID B94vTSvz5eL
Name #SI-12;(2S,5S,6S,13S,9E)-5-[N-BENZYL-N-[3-BENZYLOXY-(2-R)-2-HYDROXYPROPYL]-AMINOMETHYL]-5,13-DIHYDROXY-6,10-DIMETHYLTRICYCLO-[13.2.2.0(2,6)]-NONADECA-1(17),9,1
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C45H55NO5S
InChI InChI=1S/C45H55NO5S/c1-32-11-10-23-44(3)41(39-20-18-36(25-37(47)19-16-32)26-40(39)43(49)42-21-17-33(2)52-42)22-24-45(44,50)31-46(27-34-12-6-4-7-13-34)28-38(48)30-51-29-35-14-8-5-9-15-35/h4-9,11-15,17-18,20-21,26,37-38,41,47-48,50H,10,16,19,22-25,27-31H2,1-3H3/b32-11+/t37-,38+,41-,44-,45+/m0/s1
InChIKey GKVVZEZPCXVRGZ-MMSMDUHOSA-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 721.995 g/mol
Sample ID 42971
Solvent CDCl3