| SpectraBase Compound ID | 6SCfvqHoCp2 |
|---|---|
| InChI | InChI=1S/C50H86O22/c1-9-12-18-21-30(22-19-16-14-13-15-17-20-23-32(52)53)66-48-42(35(56)33(54)27(6)63-48)72-50-43(36(57)34(55)31(24-51)67-50)71-49-44(69-46(62)26(5)11-3)39(60)41(29(8)65-49)70-47-38(59)37(58)40(28(7)64-47)68-45(61)25(4)10-2/h10,26-31,33-44,47-51,54-60H,9,11-24H2,1-8H3,(H,52,53)/b25-10+/t26?,27-,28-,29+,30+,31-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42-,43-,44-,47+,48+,49+,50+/m1/s1 |
| InChIKey | JOEODRFAFPATFF-XCELHTHWSA-N |
| Mol Weight | 1039.2 g/mol |
| Molecular Formula | C50H86O22 |
| Exact Mass | 1038.561074 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 38vr68q8VYS |
|---|---|
| Name | TYRIANTHINIC_ACID_II |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C50H86O22 |
| InChI | InChI=1S/C50H86O22/c1-9-12-18-21-30(22-19-16-14-13-15-17-20-23-32(52)53)66-48-42(35(56)33(54)27(6)63-48)72-50-43(36(57)34(55)31(24-51)67-50)71-49-44(69-46(62)26(5)11-3)39(60)41(29(8)65-49)70-47-38(59)37(58)40(28(7)64-47)68-45(61)25(4)10-2/h10,26-31,33-44,47-51,54-60H,9,11-24H2,1-8H3,(H,52,53)/b25-10+/t26?,27-,28-,29+,30+,31-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42-,43-,44-,47+,48+,49+,50+/m1/s1 |
| InChIKey | JOEODRFAFPATFF-XCELHTHWSA-N |
| Literature Reference Author | I.LEON-RIVERA,G.MIRON-LOPEZ,G.M.MOLINA-SALINAS,M.HERRERA-RUI Z,S.ESTRADA-SOTO,M.D |
| Literature Reference Citation | J.NAT.PROD.,71,1686(2008) |
| Literature Reference DOI | 10.1021/np800266a |
| Molecular Weight | 1039.220 g/mol |
| Sample ID | 29119 |
| Solvent | CD3OD |