Spektraris NMR
Ligulasagitin E
Common Name: Ligulasagitin E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H48O11/c1-18-7-9-24(40)22-12-25(41)23(13-33(18,22)4)35(6)27(42)11-21(15-46-35)31(43)48-30-29-20(3)26-14-36(17-39)32(44)47-28-10-8-19(2)34(30,5)37(28,45)16-38(29,36)49-26/h12-13,15,18-19,24,26-28,30,39-40,42,45H,7-11,14,16-17H2,1-6H3/t18-,19-,24+,26+,27?,28-,30+,33+,34-,35-,36+,37+,38+/m0/s1
InChIKey: InChIKey=WTWWWFDZTUYRBG-MCQTWJMSSA-N
Formula: C38H48O11
Molecular Weight: 680.782574
Exact Mass: 680.319662
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Li, P.L., Wang, C.M., Zhang, Z.X., Jia, Z.J. Tetrahedron (2007) 63, 12665-70
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Eremophilanes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH) | 82.5 |
| 2 (CH2) | 23.6 |
| 3 (CH2) | 23.3 |
| 4 (CH) | 33.2 |
| 5 (C) | 44.9 |
| 6 (CH) | 69.5 |
| 7 (C) | 134.6 |
| 8 (C) | 85.9 |
| 9 (CH2) | 34.9 |
| 10 (C) | 74.1 |
| 11 (C) | 145.2 |
| 12 (CH) | 81.8 |
| 13 (CH3) | 9.8 |
| 14 (CH3) | 16.2 |
| 15 (CH3) | 16.8 |
| 1' (CH2) | 41.2 |
| 2' (C) | 60.3 |
| 3' (C) | 174.1 |
| 4' (CH2) | 66.6 |
| 1'' (CH) | 72.7 |
| 2'' (CH2) | 34.9 |
| 3'' (CH2) | 25.3 |
| 4'' (CH) | 41.9 |
| 5'' (C) | 43.9 |
| 6'' (CH) | 154.5 |
| 7'' (C) | 135.5 |
| 8'' (C) | 185.7 |
| 9'' (CH) | 126.1 |
| 10'' (C) | 166.5 |
| 11'' (C) | 81.6 |
| 12'' (CH) | 65.3 |
| 13'' (CH3) | 22.5 |
| 14'' (CH3) | 18.4 |
| 15'' (CH3) | 15.9 |
| 1''' (C) | 167.2 |
| 2''' (C) | 103.6 |
| 3''' (CH) | 153 |
| 4''' (CH2) | 26.6 |
