Spektraris NMR
(2S*,3S*,4R*,5R*,6R*,8R*,12S*,13R*,14R*,15R*)-6,14,17-Triacetoxy-5-(2-hydroxyacetoxy)-3-benzoylo.~:v-15-hydroxy-9-oxo-segetane
Common Name: (2S*,3S*,4R*,5R*,6R*,8R*,12S*,13R*,14R*,15R*)-6,14,17-Triacetoxy-5-(2-hydroxyacetoxy)-3-benzoylo.~:v-15-hydroxy-9-oxo-segetane
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H42O11/c1-16-13-32(40)23(24(16)43-27(38)20-11-9-8-10-12-20)26(41-17(2)34)33(44-19(4)36)14-21-22(15-30(5,6)25(21)37)31(7,28(33)39)29(32)42-18(3)35/h8-12,16,21-24,26,28-29,39-40H,13-15H2,1-7H3/t16-,21+,22-,23+,24-,26+,28-,29+,31+,32+,33+/m0/s1
InChIKey: InChIKey=WVOOBRKOQQHLPH-SHONSASISA-N
Formula: C33H42O11
Molecular Weight: 614.68125
Exact Mass: 614.272712
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 : Segetanes; 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) | 50 |
| 2 (CH) | 37.2 |
| 3 (CH) | 80.8 |
| 4 (CH) | 47.6 |
| 5 (CH) | 68.8 |
| 6 (C) | 83.4 |
| 7 (CH2) | 32 |
| 8 (CH) | 46.5 |
| 9 (C) | 219.3 |
| 10 (C) | 45.5 |
| 11 (CH2) | 36.3 |
| 12 (CH) | 42.8 |
| 13 (C) | 46.1 |
| 14 (CH) | 75.8 |
| 15 (C) | 82.5 |
| 16 (CH3) | 14.2 |
| 17 (CH) | 70.4 |
| 18 (CH3) | 24.8 |
| 19 (CH3) | 26.7 |
| 20 (CH3) | 25.8 |
| 3a (C) | 166 |
| 3b (C) | 129.3 |
| 3c (CH) | 129.2 |
| 3d (CH) | 128.9 |
| 3e (CH) | 133.6 |
| 3f (CH) | 128.9 |
| 3g (CH) | 129.2 |
| 5a (C) | 169.4 |
| 5b (CH3) | 20.7 |
| 6a (C) | 170.4 |
| 6b (CH3) | 21.1 |
| 14a (C) | 169.8 |
| 14b (CH3) | 21 |
| 17a (C) | 172.2 |
| 17b (CH3) | 60.9 |
