| SpectraBase Compound ID | CEW7p5LSGwo |
|---|---|
| InChI | InChI=1S/C48H76O21/c1-43(2)11-13-48(42(63)69-40-36(60)33(57)30(54)25(67-40)19-64-38-34(58)31(55)28(52)23(17-49)65-38)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(51)37(47(6,41(61)62)27(44)9-10-46(26,45)5)68-39-35(59)32(56)29(53)24(18-50)66-39/h7,21-40,49-60H,8-19H2,1-6H3,(H,61,62)/t21?,22-,23+,24+,25+,26?,27?,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,44+,45+,46+,47-,48-/m0/s1 |
| InChIKey | IFAFXSQFSWYJGN-ROVWEBCKSA-N |
| Mol Weight | 989.1 g/mol |
| Molecular Formula | C48H76O21 |
| Exact Mass | 988.487909 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9mmgibkaIHi |
|---|---|
| Name | AGERATOSIDE-B1;3-O-BETA-D-GLUCOPYRANOSYL-2-BETA,3-BETA-DIHYDROXYOLEAN-12-ENE-23,28-DIOIC-ACID-28-O-BETA-D-GLUCOPYRANOSYL-(1->6)-O-BETA-D-GLUCOPYRAN |
| Compound Number | 6 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C48H76O21 |
| InChI | InChI=1S/C48H76O21/c1-43(2)11-13-48(42(63)69-40-36(60)33(57)30(54)25(67-40)19-64-38-34(58)31(55)28(52)23(17-49)65-38)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(51)37(47(6,41(61)62)27(44)9-10-46(26,45)5)68-39-35(59)32(56)29(53)24(18-50)66-39/h7,21-40,49-60H,8-19H2,1-6H3,(H,61,62)/t21?,22-,23+,24+,25+,26?,27?,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,44+,45+,46+,47-,48-/m0/s1 |
| InChIKey | IFAFXSQFSWYJGN-ROVWEBCKSA-N |
| Literature Reference Author | K.SAKAI,T.NAGAO,H.OKABE |
| Literature Reference Citation | PHYTOCHEM.,51,309(1999) |
| Literature Reference DOI | 10.1016/S0031-9422(98)00766-3 |
| Molecular Weight | 989.119 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWUC283 |