| SpectraBase Compound ID | IYK2JcfipHf |
|---|---|
| InChI | InChI=1S/C31H54O14/c1-6-8-9-10-11-12-13-14-22(35)41-26-25(42-28(38)18(3)4)23(36)20(15-32)40-30(26)45-31(17-34)27(24(37)21(16-33)44-31)43-29(39)19(5)7-2/h18-21,23-27,30,32-34,36-37H,6-17H2,1-5H3/t19?,20-,21-,23-,24-,25+,26-,27+,30-,31+/m1/s1 |
| InChIKey | JBOQGWGVWAGTCW-KSMFYLDCSA-N |
| Mol Weight | 650.8 g/mol |
| Molecular Formula | C31H54O14 |
| Exact Mass | 650.351356 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | J3LuDtKZaBI |
|---|---|
| Name | NICANDROSE_E;2-O-DECANOYL-3-O-ISOBUTYRYL-3'-O-2-METHYLBUTANOYL5X |
| Compound Number | 5 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C31H54O14 |
| InChI | InChI=1S/C31H54O14/c1-6-8-9-10-11-12-13-14-22(35)41-26-25(42-28(38)18(3)4)23(36)20(15-32)40-30(26)45-31(17-34)27(24(37)21(16-33)44-31)43-29(39)19(5)7-2/h18-21,23-27,30,32-34,36-37H,6-17H2,1-5H3/t19?,20-,21-,23-,24-,25+,26-,27+,30-,31+/m1/s1 |
| InChIKey | JBOQGWGVWAGTCW-KSMFYLDCSA-N |
| Literature Reference Author | E.MALDONADO,F.R.TORRES,M.MARTINEZ,A.L.PEREZ-COSTORENA |
| Literature Reference Citation | J.NAT.PROD.,69,1511(2006) |
| Literature Reference DOI | 10.1021/np060274l |
| Molecular Weight | 650.761 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWMZ17121 |