Spektraris NMR
(2R*,3R*,4S*,5R*,6R*,8R*,12R*,13S*,14R*,15R*)-2,5,14-Triacetoxy-3-benzoyloxy-15-hydroxy-9-oxo-paraliane
Common Name: (2R*,3R*,4S*,5R*,6R*,8R*,12R*,13S*,14R*,15R*)-2,5,14-Triacetoxy-3-benzoyloxy-15-hydroxy-9-oxo-paraliane
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H42O10/c1-17(34)40-25-23-26(42-27(38)20-12-10-9-11-13-20)31(7,43-19(3)36)16-33(23,39)28(41-18(2)35)32(8)22-15-29(4,5)24(37)21(22)14-30(25,32)6/h9-13,21-23,25-26,28,39H,14-16H2,1-8H3/t21-,22-,23+,25-,26-,28-,30+,31-,32-,33-/m1/s1
InChIKey: InChIKey=QMDCSQIUKQLIEO-WJGCSBISSA-N
Formula: C33H42O10
Molecular Weight: 598.681846
Exact Mass: 598.277798
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Jakupovic, J., Jeske, F., Morgenstern, T., Tsichritzis, F., Marco, J.A., Berendsohn, W. Phytochemistry (1998) 47, 1583-600
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Paralianes; 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) | 51.2 |
| 2 (C) | 89.9 |
| 3 (CH) | 78.5 |
| 4 (CH) | 45.2 |
| 5 (CH) | 68.5 |
| 6 (C) | 53.1 |
| 7 (CH2) | 35.4 |
| 8 (CH) | 46.3 |
| 9 (C) | 224.9 |
| 10 (C) | 47 |
| 11 (CH2) | 35.5 |
| 12 (CH) | 40.8 |
| 13 (C) | 52.1 |
| 14 (CH) | 73.3 |
| 15 (C) | 83.9 |
| 16 (CH3) | 22.4 |
| 17 (CH3) | 16.5 |
| 18 (CH3) | 29.4 |
| 19 (CH3) | 22.7 |
| 20 (CH3) | 15.5 |
| 2a (C) | 170.8 |
| 2b (CH3) | 22.2 |
| 3a (C) | 165.3 |
| 3b (C) | 129.2 |
| 3c (CH) | 129.6 |
| 3d (CH) | 128.6 |
| 3e (CH) | 133.5 |
| 3f (CH) | 128.6 |
| 3g (CH) | 129.6 |
| 5a (C) | 170 |
| 5b (CH3) | 20.9 |
| 14a (C) | 169.7 |
| 14b (CH3) | 20.7 |
