| SpectraBase Compound ID | IlT5i0Z1LoI |
|---|---|
| InChI | InChI=1S/C28H46O10/c1-9-10-19(31)38-27(7)12-11-18(35-15(4)29)26(6,33)13-17-22-21(24(27)37-17)20(14(2)3)23(32)25(28(22,8)34)36-16(5)30/h14,17-18,20-25,32-34H,9-13H2,1-8H3/t17-,18+,20-,21-,22-,23+,24-,25-,26+,27-,28+/m1/s1 |
| InChIKey | HGBCXVIKKZBSJK-UCZJHUNTSA-N |
| Mol Weight | 542.7 g/mol |
| Molecular Formula | C28H46O10 |
| Exact Mass | 542.309098 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KmNW7MiN931 |
|---|---|
| Name | SIMPLEXIN_F;13-O-DEBUTYRYL_SIMPLEXIN_C |
| Compound Number | 6 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C28H46O10 |
| InChI | InChI=1S/C28H46O10/c1-9-10-19(31)38-27(7)12-11-18(35-15(4)29)26(6,33)13-17-22-21(24(27)37-17)20(14(2)3)23(32)25(28(22,8)34)36-16(5)30/h14,17-18,20-25,32-34H,9-13H2,1-8H3/t17-,18+,20-,21-,22-,23+,24-,25-,26+,27-,28+/m1/s1 |
| InChIKey | HGBCXVIKKZBSJK-UCZJHUNTSA-N |
| Literature Reference Author | S.L.WU,J.H.SU,Z.H.WEN,C.H.HSU,B.W.CHEN,C.F.DAI,Y.H.KUO,J.H.S HEU |
| Literature Reference Citation | J.NAT.PROD.,72,994(2009) |
| Literature Reference DOI | 10.1021/np900064a |
| Molecular Weight | 542.667 g/mol |
| Sample ID | 32669 |
| Solvent | CDCl3 |