| SpectraBase Compound ID | JSBBtD5SIXW |
|---|---|
| InChI | InChI=1S/C42H68O12/c1-21-28(45)33(54-34-31(48)30(47)29(46)22(19-43)52-34)32(49)35(51-21)53-27-11-12-38(6)23(37(27,4)5)9-13-39(7)24(38)10-14-42-25-17-36(2,3)15-16-41(25,20-50-42)26(44)18-40(39,42)8/h10,14,21-35,43-49H,9,11-13,15-20H2,1-8H3/t21?,22?,23?,24-,25+,26-,27?,28?,29?,30?,31?,32?,33?,34?,35?,38?,39-,40+,41-,42+/m1/s1 |
| InChIKey | KQGDHYQRJRGMDG-HHOQBHBISA-N |
| Mol Weight | 765.0 g/mol |
| Molecular Formula | C42H68O12 |
| Exact Mass | 764.471078 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HcLVFaDbuHf |
|---|---|
| Name | Saikosaponin-E |
| CAS Registry Number | 64340-44-9 |
| Comments | ACETYLATION SHIFTS REPORTED 16 BETA-OH |
| Copyright | Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved. |
| Formula | C42H68O12 |
| InChI | InChI=1S/C42H68O12/c1-21-28(45)33(54-34-31(48)30(47)29(46)22(19-43)52-34)32(49)35(51-21)53-27-11-12-38(6)23(37(27,4)5)9-13-39(7)24(38)10-14-42-25-17-36(2,3)15-16-41(25,20-50-42)26(44)18-40(39,42)8/h10,14,21-35,43-49H,9,11-13,15-20H2,1-8H3/t21?,22?,23?,24-,25+,26-,27?,28?,29?,30?,31?,32?,33?,34?,35?,38?,39-,40+,41-,42+/m1/s1 |
| InChIKey | KQGDHYQRJRGMDG-HHOQBHBISA-N |
| Instrument Name | Varian NV-14 |
| Literature Reference | H. Ishii, S. Seo, K. Tori, Tetrahedron Lett. 1227 (1977). |
| NMR Standard | TMS |
| Origin | Chemical Concepts. A Wiley Division. Weinheim, Germany |
| Solvent | Pyridine-D5 |