| SpectraBase Compound ID | 9XrJZta8ewi |
|---|---|
| InChI | InChI=1S/C34H56O11/c1-10-13-23(36)43-22-16-17-33(8,45-25(38)15-12-3)30-27-26(19(4)5)29(44-24(37)14-11-2)31(41-20(6)35)34(9,40)28(27)21(42-30)18-32(22,7)39/h19,21-22,26-31,39-40H,10-18H2,1-9H3/t21-,22+,26-,27-,28-,29+,30-,31-,32+,33-,34+/m1/s1 |
| InChIKey | VHXIMQMYFMEVSV-GOLZJSJYSA-N |
| Mol Weight | 640.8 g/mol |
| Molecular Formula | C34H56O11 |
| Exact Mass | 640.382263 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7o4UNWT6zWv |
|---|---|
| Name | SIMPLEXIN_D;6-O-DEACETYL-6-O-BUTYRYL_SIMPLEXIN_C |
| Compound Number | 4 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C34H56O11 |
| InChI | InChI=1S/C34H56O11/c1-10-13-23(36)43-22-16-17-33(8,45-25(38)15-12-3)30-27-26(19(4)5)29(44-24(37)14-11-2)31(41-20(6)35)34(9,40)28(27)21(42-30)18-32(22,7)39/h19,21-22,26-31,39-40H,10-18H2,1-9H3/t21-,22+,26-,27-,28-,29+,30-,31-,32+,33-,34+/m1/s1 |
| InChIKey | VHXIMQMYFMEVSV-GOLZJSJYSA-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 | 640.812 g/mol |
| Sample ID | 32667 |
| Solvent | CDCl3 |