| SpectraBase Compound ID | 4Pn4h7Lc40Z |
|---|---|
| InChI | InChI=1S/C45H67N5O7S/c1-13-28(3)38-43(54)50-22-14-15-36(50)44(55)57-37(45(7,8)9)23-27(2)16-17-29(4)40-46-33(26-58-40)24-30(5)39(51)47-35(25-32-18-20-34(56-12)21-19-32)42(53)48(10)31(6)41(52)49(38)11/h17-21,24,27-28,31,33,35-38H,13-16,22-23,25-26H2,1-12H3,(H,47,51)/b29-17+,30-24+/t27-,28-,31-,33-,35-,36-,37-,38-/m0/s1 |
| InChIKey | RDTKVQUPKFRZEV-SNTCAYBKSA-N |
| Mol Weight | 822.1 g/mol |
| Molecular Formula | C45H67N5O7S |
| Exact Mass | 821.476121 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KjIHH5ztINj |
|---|---|
| Name | E-DEHYDROAPRATOXIN-A;MAJOR-CONFORMER |
| Compound Number | 4 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C45H67N5O7S |
| InChI | InChI=1S/C45H67N5O7S/c1-13-28(3)38-43(54)50-22-14-15-36(50)44(55)57-37(45(7,8)9)23-27(2)16-17-29(4)40-46-33(26-58-40)24-30(5)39(51)47-35(25-32-18-20-34(56-12)21-19-32)42(53)48(10)31(6)41(52)49(38)11/h17-21,24,27-28,31,33,35-38H,13-16,22-23,25-26H2,1-12H3,(H,47,51)/b29-17+,30-24+/t27-,28-,31-,33-,35-,36-,37-,38-/m0/s1 |
| InChIKey | RDTKVQUPKFRZEV-SNTCAYBKSA-N |
| Literature Reference Author | H.LUESCH,W.Y.YOSHIDA,R.E.MOORE,V.J.PAUL |
| Literature Reference Citation | BIOORG.MED.CHEM.,10,1973(2002) |
| Literature Reference DOI | 10.1016/S0968-0896(02)00014-7 |
| Molecular Weight | 822.116 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWLU31158 |