| SpectraBase Compound ID | I4T2HXZVZ4K |
|---|---|
| InChI | InChI=1S/C28H36O12/c1-11(25(3,4)36)7-16(30)40-19-21-27-10-38-28(21,24(35)37-6)22(33)18(32)20(27)26(5)9-14(29)17(31)12(2)13(26)8-15(27)39-23(19)34/h7,13,15,18-22,31-33,36H,8-10H2,1-6H3/b11-7+/t13-,15+,18+,19+,20+,21+,22-,26-,27+,28-/m0/s1 |
| InChIKey | KCVFVYXSNLKEHU-UIJGDLPGSA-N |
| Mol Weight | 564.6 g/mol |
| Molecular Formula | C28H36O12 |
| Exact Mass | 564.220677 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HtfYfx9eN37 |
|---|---|
| Name | BRUCEIN-C |
| CAS Registry Number | 25514-30-1 |
| Compound Number | 14A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C28H36O12 |
| InChI | InChI=1S/C28H36O12/c1-11(25(3,4)36)7-16(30)40-19-21-27-10-38-28(21,24(35)37-6)22(33)18(32)20(27)26(5)9-14(29)17(31)12(2)13(26)8-15(27)39-23(19)34/h7,13,15,18-22,31-33,36H,8-10H2,1-6H3/b11-7+/t13-,15+,18+,19+,20+,21+,22-,26-,27+,28-/m0/s1 |
| InChIKey | KCVFVYXSNLKEHU-UIJGDLPGSA-N |
| Literature Reference Author | J.POLONSKY,Z.BASKEVITCH,H.E.GOTTLIEB,E.W.HAGAMAN,E.WENKERT |
| Literature Reference Citation | J.ORG.CHEM.,40,2499(1975) |
| Literature Reference DOI | 10.1021/jo00905a017 |
| Molecular Weight | 564.587 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWCS12423 |