![#22;2-((1E)-3-[(2R,3R,5S,6S)-3-((1S,5R)-5-HYDROXY)-1-(METHYLOXYMETHYL)-OXYHEXYL-5,6-BIS-(4-METHYLOXYPHENYL)-[1,4]-DIOXAN-2-YL]-1-PROPENYL)-BENZOIC-ACID](/api/spectrum/6GpU0xzl6EA/structure.png?h=300&w=458 "#22;2-((1E)-3-[(2R,3R,5S,6S)-3-((1S,5R)-5-HYDROXY)-1-(METHYLOXYMETHYL)-OXYHEXYL-5,6-BIS-(4-METHYLOXYPHENYL)-[1,4]-DIOXAN-2-YL]-1-PROPENYL)-BENZOIC-ACID")
| SpectraBase Compound ID | F8M8au2CpxR |
|---|---|
| InChI | InChI=1S/C36H44O9/c1-24(37)9-7-13-31(43-23-40-2)35-32(14-8-11-25-10-5-6-12-30(25)36(38)39)44-33(26-15-19-28(41-3)20-16-26)34(45-35)27-17-21-29(42-4)22-18-27/h5-6,8,10-12,15-22,24,31-35,37H,7,9,13-14,23H2,1-4H3,(H,38,39)/b11-8+/t24-,31+,32-,33+,34+,35+/m1/s1 |
| InChIKey | BUQUOPXAKRUKTC-LJYUNMGBSA-N |
| Mol Weight | 620.7 g/mol |
| Molecular Formula | C36H44O9 |
| Exact Mass | 620.298533 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6GpU0xzl6EA |
|---|---|
| Name | #22;2-((1E)-3-[(2R,3R,5S,6S)-3-((1S,5R)-5-HYDROXY)-1-(METHYLOXYMETHYL)-OXYHEXYL-5,6-BIS-(4-METHYLOXYPHENYL)-[1,4]-DIOXAN-2-YL]-1-PROPENYL)-BENZOIC-ACID |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C36H44O9 |
| InChI | InChI=1S/C36H44O9/c1-24(37)9-7-13-31(43-23-40-2)35-32(14-8-11-25-10-5-6-12-30(25)36(38)39)44-33(26-15-19-28(41-3)20-16-26)34(45-35)27-17-21-29(42-4)22-18-27/h5-6,8,10-12,15-22,24,31-35,37H,7,9,13-14,23H2,1-4H3,(H,38,39)/b11-8+/t24-,31+,32-,33+,34+,35+/m1/s1 |
| InChIKey | BUQUOPXAKRUKTC-LJYUNMGBSA-N |
| Literature Reference Author | A.S.KHARTULYARI,M.KAPUR,M.E.MAIER |
| Literature Reference Citation | ORG.LETTERS,8,5833(2006) |
| Literature Reference DOI | 10.1021/ol062479r |
| Molecular Weight | 620.740 g/mol |
| Sample ID | 39816 |
| Solvent | CDCl3 |