| SpectraBase Compound ID | 8ekin9b1ZDb |
|---|---|
| InChI | InChI=1S/C54H84O25/c1-22-37(74-23(2)57)38(76-45-40(66)53(70,20-56)21-72-45)36(65)43(73-22)77-39-32(61)27(59)19-71-44(39)79-47(69)54-14-13-48(3,4)15-25(54)24-9-10-29-49(5)16-26(58)41(78-42-35(64)34(63)33(62)28(18-55)75-42)52(8,46(67)68)30(49)11-12-50(29,6)51(24,7)17-31(54)60/h9,22,25-45,55-56,58-66,70H,10-21H2,1-8H3,(H,67,68)/t22-,25?,26-,27-,28+,29?,30?,31+,32-,33+,34-,35+,36+,37-,38-,39+,40-,41-,42-,43-,44-,45-,49+,50+,51+,52-,53+,54+/m0/s1 |
| InChIKey | RGRSUZYFWOWEEE-JJPJBVHUSA-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 | CIYPP30NknF |
|---|---|
| Name | AGERATOSIDE-A5;3-O-BETA-D-GLUCOPYRANOSYL-ZANHIC-ACID-28-O-BETA-D-APIOFURANOSYL-(1->3)-O-(4-O-ACETYL)-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-O-ALPHA-L-ARABI |
| Compound Number | 5 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C54H84O25 |
| InChI | InChI=1S/C54H84O25/c1-22-37(74-23(2)57)38(76-45-40(66)53(70,20-56)21-72-45)36(65)43(73-22)77-39-32(61)27(59)19-71-44(39)79-47(69)54-14-13-48(3,4)15-25(54)24-9-10-29-49(5)16-26(58)41(78-42-35(64)34(63)33(62)28(18-55)75-42)52(8,46(67)68)30(49)11-12-50(29,6)51(24,7)17-31(54)60/h9,22,25-45,55-56,58-66,70H,10-21H2,1-8H3,(H,67,68)/t22-,25?,26-,27-,28+,29?,30?,31+,32-,33+,34-,35+,36+,37-,38-,39+,40-,41-,42-,43-,44-,45-,49+,50+,51+,52-,53+,54+/m0/s1 |
| InChIKey | RGRSUZYFWOWEEE-JJPJBVHUSA-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 | UWUC282 |