![#SI-11;1-BENZYL-1-[(2S,5S,6S,13S,9E)-5,13-DIHYDROXY-6,10-DIMETHYL-17-(5-METHYLTHIOPHENE-2-CARBONYL)-TRICYCLO-[13.2.2.0(2,6)]-NONADECA-1(17),9,15,18-TETRAEN-5-Y](/api/spectrum/GkpD2ktt6BM/structure.png?h=300&w=458 "#SI-11;1-BENZYL-1-[(2S,5S,6S,13S,9E)-5,13-DIHYDROXY-6,10-DIMETHYL-17-(5-METHYLTHIOPHENE-2-CARBONYL)-TRICYCLO-[13.2.2.0(2,6)]-NONADECA-1(17),9,15,18-TETRAEN-5-Y")
| SpectraBase Compound ID | IRmu7JEsOmw |
|---|---|
| InChI | InChI=1S/C42H48N2O4S/c1-29-11-10-23-41(3)37(35-20-18-32(25-34(45)19-16-29)26-36(35)39(46)38-21-17-30(2)49-38)22-24-42(41,48)28-44(27-31-12-6-4-7-13-31)40(47)43-33-14-8-5-9-15-33/h4-9,11-15,17-18,20-21,26,34,37,45,48H,10,16,19,22-25,27-28H2,1-3H3,(H,43,47)/b29-11+/t34-,37-,41-,42+/m0/s1 |
| InChIKey | IXSXWVZQKVDZFW-NJXTUONQSA-N |
| Mol Weight | 676.9 g/mol |
| Molecular Formula | C42H48N2O4S |
| Exact Mass | 676.333479 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GkpD2ktt6BM |
|---|---|
| Name | #SI-11;1-BENZYL-1-[(2S,5S,6S,13S,9E)-5,13-DIHYDROXY-6,10-DIMETHYL-17-(5-METHYLTHIOPHENE-2-CARBONYL)-TRICYCLO-[13.2.2.0(2,6)]-NONADECA-1(17),9,15,18-TETRAEN-5-Y |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H48N2O4S |
| InChI | InChI=1S/C42H48N2O4S/c1-29-11-10-23-41(3)37(35-20-18-32(25-34(45)19-16-29)26-36(35)39(46)38-21-17-30(2)49-38)22-24-42(41,48)28-44(27-31-12-6-4-7-13-31)40(47)43-33-14-8-5-9-15-33/h4-9,11-15,17-18,20-21,26,34,37,45,48H,10,16,19,22-25,27-28H2,1-3H3,(H,43,47)/b29-11+/t34-,37-,41-,42+/m0/s1 |
| InChIKey | IXSXWVZQKVDZFW-NJXTUONQSA-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 | 42970 |
| Solvent | CDCl3 |