Spektraris NMR
5,8,9,10,14-Pentaacetoxy-3-benzoyloxy-15-hydroxypepluane
Common Name: 5,8,9,10,14-Pentaacetoxy-3-benzoyloxy-15-hydroxypepluane
Synonyms: 5,8,9,10,14-Pentaacetoxy-3-benzoyloxy-15-hydroxypepluane
CAS Registry Number:
InChI: InChI=1S/C37H48O13/c1-19-15-36(44)28(29(19)48-31(43)25-13-11-10-12-14-25)30(46-21(3)39)34(8)18-37(50-24(6)42)26(35(34,9)32(36)47-22(4)40)16-33(7,49-23(5)41)17-27(37)45-20(2)38/h10-14,19,26-30,32,44H,15-18H2,1-9H3/t19-,26-,27-,28+,29-,30+,32+,33+,34-,35+,36+,37-/m0/s1
InChIKey: InChIKey=IKVFCMXVZDVCLH-IEBUTITNSA-N
Formula: C37H48O13
Molecular Weight: 700.770648
Exact Mass: 700.309492
NMR Solvent: C6D6
MHz:
Calibration:
NMR references: 13C - Hohmann, J., G, G.n., Vasas, A., Kalman, A., Argay, G. J Nat Prod (1999) 62, 107-9
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Pepluanes; 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 (CH2) | 45.4 |
| 2 (CH) | 36.7 |
| 3 (CH) | 76.7 |
| 4 (CH) | 49.5 |
| 5 (CH) | 70.7 |
| 6 (C) | 49.8 |
| 7 (CH2) | 41.2 |
| 8 (C) | 87.9 |
| 9 (CH) | 68.3 |
| 10 (C) | 39.5 |
| 11 (CH2) | 80.4 |
| 12 (CH) | 31.9 |
| 13 (C) | 47.7 |
| 14 (CH) | 52.1 |
| 15 (C) | 74.7 |
| 16 (CH3) | 84.8 |
| 17 (CH3) | 16.9 |
| 18 (CH2) | 17.3 |
| 19 (CH3) | 29.2 |
| 20 (CH3) | 16.9 |
| 3a (C) | 166.4 |
| 3b (C) | 133.6 |
| 3c (CH) | 131.8 |
| 3d (CH) | 130.5 |
| 3e (CH) | 129.1 |
| 3f (CH) | 130.5 |
| 3g (CH) | 131.8 |
| 5a (C) | 170.4 |
| 5b (CH3) | 21.2 |
| 8a (C) | 170.4 |
| 8b (CH3) | 21.2 |
| 9a (C) | 168.9 |
| 9b (CH3) | 21.4 |
| 10a (C) | 171.2 |
| 10b (CH3) | 23.1 |
| 14a (C) | 169.6 |
| 14b (CH3) | 21 |
