| SpectraBase Compound ID | 1v0WEo5PvH5 |
|---|---|
| InChI | InChI=1S/C40H58O4/c1-25(2)27-16-19-37(5)22-23-39(7)28(35(27)37)12-14-32-38(6)20-18-33(36(3,4)31(38)17-21-40(32,39)8)44-34(42)15-11-26-10-13-30(43-9)29(41)24-26/h10-11,13,15,24,27-28,31-33,35,41H,1,12,14,16-23H2,2-9H3/b15-11+/t27-,28+,31-,32+,33-,35+,37+,38-,39+,40+/m0/s1 |
| InChIKey | FKPQGZKVKUXBGD-HIORVUNJSA-N |
| Mol Weight | 602.9 g/mol |
| Molecular Formula | C40H58O4 |
| Exact Mass | 602.43351 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 2WbO06gTE7X |
|---|---|
| Name | 20(29)-Lupene-3.beta.-isoferulate |
| Appearance | Colorless crystals |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C40H58O4 |
| InChI | InChI=1S/C40H58O4/c1-25(2)27-16-19-37(5)22-23-39(7)28(35(27)37)12-14-32-38(6)20-18-33(36(3,4)31(38)17-21-40(32,39)8)44-34(42)15-11-26-10-13-30(43-9)29(41)24-26/h10-11,13,15,24,27-28,31-33,35,41H,1,12,14,16-23H2,2-9H3/b15-11+/t27-,28+,31-,32+,33-,35+,37+,38-,39+,40+/m0/s1 |
| InChIKey | FKPQGZKVKUXBGD-HIORVUNJSA-N |
| Instrument Name | JEOL JMS-AX505 W |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np030465d |
| Molecular Weight | 602.900 g/mol |
| Optical Rotation | [a]D25 = +110.2 (c = 0.05, CHCl3) |
| Reported Formula | C40H58O4 |
| SMILES | Oc1c(ccc(\C=C\C(O[C@]2(CC[C@@]3([C@]4(CC[C@@]5([C@]6([C@@](CC[C@@]6(CC[C@]5([C@@]4(CC[C@]3(C2(C)C)[H])C)C)C)(C(=C)C)[H])[H])[H])[H])C)[H])=O)c1)OC |
| SPLASH | splash10-0fbi-0921000000-cd043ec5df96b6d57feb |
| Source of Spectrum | G4-67-1937-2 |
| Wiley ID | 1881569 |