| SpectraBase Compound ID | COTEnJmX3Ah |
|---|---|
| InChI | InChI=1S/C39H54O6/c1-34(2)21-26-25-14-15-28-36(5)19-18-29(40)35(3,4)27(36)17-20-37(28,6)38(25,7)22-30(41)39(26,33(43)44)23-31(34)45-32(42)16-13-24-11-9-8-10-12-24/h8-14,16,26-31,40-41H,15,17-23H2,1-7H3,(H,43,44)/b16-13+/t26-,27?,28?,29-,30+,31-,36-,37+,38+,39+/m0/s1 |
| InChIKey | QBFHWROUNAVRMX-RYWNWYCSSA-N |
| Mol Weight | 618.9 g/mol |
| Molecular Formula | C39H54O6 |
| Exact Mass | 618.392039 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5XF3RVBnSPI |
|---|---|
| Name | 21-O-TRANS-CINNAMOYLACACIC-ACID |
| Compound Number | 7 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C39H54O6 |
| InChI | InChI=1S/C39H54O6/c1-34(2)21-26-25-14-15-28-36(5)19-18-29(40)35(3,4)27(36)17-20-37(28,6)38(25,7)22-30(41)39(26,33(43)44)23-31(34)45-32(42)16-13-24-11-9-8-10-12-24/h8-14,16,26-31,40-41H,15,17-23H2,1-7H3,(H,43,44)/b16-13+/t26-,27?,28?,29-,30+,31-,36-,37+,38+,39+/m0/s1 |
| InChIKey | QBFHWROUNAVRMX-RYWNWYCSSA-N |
| Literature Reference Author | Y.SEO,J.HOCH,M.ABDEL-KADER,S.MALONE,I.DERVELD,H.ADAMS,M.C.M. WERKHOVEN,J.H.WISSE, |
| Literature Reference Citation | J.NAT.PROD.,65,170(2002) |
| Literature Reference DOI | 10.1021/np0103620 |
| Molecular Weight | 618.854 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWSI2779 |