| SpectraBase Compound ID | 9kxlZ7qYiBX |
|---|---|
| InChI | InChI=1S/C39H54O7/c1-23(2)25-13-18-38(22-46-32(43)12-8-24-7-10-27(40)28(41)21-24)19-20-39(34(44)45)26(33(25)38)9-11-30-36(5)16-15-31(42)35(3,4)29(36)14-17-37(30,39)6/h7-8,10,12,21,25-26,29-31,33,40-42H,1,9,11,13-20,22H2,2-6H3,(H,44,45)/b12-8+/t25-,26?,29?,30?,31-,33?,36?,37?,38+,39+/m0/s1 |
| InChIKey | JWNURLALZKIWDF-HDCSGKJUSA-N |
| Mol Weight | 634.9 g/mol |
| Molecular Formula | C39H54O7 |
| Exact Mass | 634.386954 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AIiAgbuIgOv |
|---|---|
| Name | 28-O-TRANS-CAFFEOYL-3-BETA,28-DIHYDROXY-20(29)-LUPEN-27-OIC-ACID |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C39H54O7 |
| InChI | InChI=1S/C39H54O7/c1-23(2)25-13-18-38(22-46-32(43)12-8-24-7-10-27(40)28(41)21-24)19-20-39(34(44)45)26(33(25)38)9-11-30-36(5)16-15-31(42)35(3,4)29(36)14-17-37(30,39)6/h7-8,10,12,21,25-26,29-31,33,40-42H,1,9,11,13-20,22H2,2-6H3,(H,44,45)/b12-8+/t25-,26?,29?,30?,31-,33?,36?,37?,38+,39+/m0/s1 |
| InChIKey | JWNURLALZKIWDF-HDCSGKJUSA-N |
| Literature Reference Author | Z.H.JIANG,T.TANAKA,I.KOUNO |
| Literature Reference Citation | PHYTOCHEM.,40,1223(1995) |
| Literature Reference DOI | 10.1016/0031-9422(95)00412-Z |
| Molecular Weight | 634.854 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWMS2815 |