| SpectraBase Compound ID | J8yi1m23XyW |
|---|---|
| InChI | InChI=1S/C54H84O25/c1-21-39(74-22(2)56)40(76-43-36(65)32(61)26(58)19-71-43)38(67)45(73-21)77-41-33(62)27(59)20-72-46(41)79-48(70)54-14-13-49(3,4)15-24(54)23-9-10-29-50(5)16-25(57)42(78-44-37(66)35(64)34(63)28(18-55)75-44)53(8,47(68)69)30(50)11-12-51(29,6)52(23,7)17-31(54)60/h9,21,24-46,55,57-67H,10-20H2,1-8H3,(H,68,69)/t21-,24?,25-,26-,27-,28+,29?,30?,31-,32-,33-,34+,35-,36+,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,50+,51+,52+,53-,54+/m0/s1 |
| InChIKey | NUZCZCTWEUYOSC-IFBYVHBLSA-N |
| Mol Weight | 1133.2 g/mol |
| Molecular Formula | C54H84O25 |
| Exact Mass | 1132.530168 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | G6Rjtt47oQ2 |
|---|---|
| Name | AGERATOSIDE-A4;3-O-BETA-D-GLUCOPYRANOSYL-ZANHIC-ACID-28-O-ALPHA-L-ARABINOPYRANOSYL-(1->3)-O-(4-O-ACETYL)-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-O-ALPHA-L- |
| Compound Number | 4 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C54H84O25 |
| InChI | InChI=1S/C54H84O25/c1-21-39(74-22(2)56)40(76-43-36(65)32(61)26(58)19-71-43)38(67)45(73-21)77-41-33(62)27(59)20-72-46(41)79-48(70)54-14-13-49(3,4)15-24(54)23-9-10-29-50(5)16-25(57)42(78-44-37(66)35(64)34(63)28(18-55)75-44)53(8,47(68)69)30(50)11-12-51(29,6)52(23,7)17-31(54)60/h9,21,24-46,55,57-67H,10-20H2,1-8H3,(H,68,69)/t21-,24?,25-,26-,27-,28+,29?,30?,31-,32-,33-,34+,35-,36+,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,50+,51+,52+,53-,54+/m0/s1 |
| InChIKey | NUZCZCTWEUYOSC-IFBYVHBLSA-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 | 1133.246 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWUC281 |