| SpectraBase Compound ID | KhIJUpCXWHR |
|---|---|
| InChI | InChI=1S/C42H52N2O8/c1-24(34(21-41(6)39(3,4)52-41)51-38(48)27-11-9-17-44-23-27)30-12-13-31-36-32(14-15-40(30,31)5)42(7)28(18-29(46)20-35(42)49-25(2)45)19-33(36)50-37(47)26-10-8-16-43-22-26/h8-11,16-18,22-24,30-36H,12-15,19-21H2,1-7H3/t24-,30+,31-,32-,33+,34+,35-,36-,40+,41+,42-/m0/s1 |
| InChIKey | DGZGUWBOEUGRGI-QCIFATFBSA-N |
| Mol Weight | 712.9 g/mol |
| Molecular Formula | C42H52N2O8 |
| Exact Mass | 712.372367 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7yikqdyEXCB |
|---|---|
| Name | PETUNIASTERONE-B-7,22-DINICOTINATE;(22R,24S)-1-ALPHA-ACETOXY-7-ALPHA,22-DINICOTINOYLOXY-24,25-EPOXY-ERGOST-4-EN-3-ONE |
| Compound Number | 11 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H52N2O8 |
| InChI | InChI=1S/C42H52N2O8/c1-24(34(21-41(6)39(3,4)52-41)51-38(48)27-11-9-17-44-23-27)30-12-13-31-36-32(14-15-40(30,31)5)42(7)28(18-29(46)20-35(42)49-25(2)45)19-33(36)50-37(47)26-10-8-16-43-22-26/h8-11,16-18,22-24,30-36H,12-15,19-21H2,1-7H3/t24-,30+,31-,32-,33+,34+,35-,36-,40+,41+,42-/m0/s1 |
| InChIKey | DGZGUWBOEUGRGI-QCIFATFBSA-N |
| Literature Reference Author | C.A.ELLIGER,A.C.WAISS,M.BENSON,R.Y.WONG |
| Literature Reference Citation | PHYTOCHEM.,33,471(1993) |
| Literature Reference DOI | 10.1016/0031-9422(93)85542-Y |
| Molecular Weight | 712.883 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWVN6444 |