Spektraris NMR
(2S*,3S*,4R*,5R*,6R*,8 R*, 11S*, 12S*, 13R*, 14R*, 15 R*)-5,6,11,14,17-Pentaacetoxv-3-benzoyloxv-15-hydroxy-9-oxo-segetane
Common Name: (2S*,3S*,4R*,5R*,6R*,8 R*, 11S*, 12S*, 13R*, 14R*, 15 R*)-5,6,11,14,17-Pentaacetoxv-3-benzoyloxv-15-hydroxy-9-oxo-segetane
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H46O14/c1-17-15-36(45)26(27(17)50-31(44)23-13-11-10-12-14-23)30(47-19(3)39)37(51-22(6)42)16-24-25(29(46-18(2)38)34(7,8)28(24)43)35(9,32(36)48-20(4)40)33(37)49-21(5)41/h10-14,17,24-27,29-30,32-33,45H,15-16H2,1-9H3/t17-,24+,25+,26+,27-,29-,30+,32+,33?,35?,36+,37?/m0/s1
InChIKey: InChIKey=JFWVVYASXBNARF-IDEGXRGJSA-N
Formula: C37H46O14
Molecular Weight: 714.754172
Exact Mass: 714.288756
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Jakupovic, J., Morgenstern, T., Marco, J.A., Berendsohn, W. Phytochemistry (1998) 47, 1611-9
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) | 49.9 |
| 2 (CH) | 37.2 |
| 3 (CH) | 80.8 |
| 4 (CH) | 47.6 |
| 5 (CH) | 67.2 |
| 6 (C) | 83.2 |
| 7 (CH2) | 30.7 |
| 8 (CH) | 44.8 |
| 9 (C) | 214.5 |
| 10 (C) | 49.4 |
| 11 (CH) | 77.2 |
| 12 (CH) | 46.2 |
| 13 (C) | 45.8 |
| 14 (CH) | 74.4 |
| 15 (C) | 82.3 |
| 16 (CH3) | 14.3 |
| 17 (CH) | 70.8 |
| 18 (CH3) | 18.3 |
| 19 (CH3) | 25.3 |
| 20 (CH3) | 27.2 |
| 3a (C) | 165.8 |
| 3b (C) | 129.5 |
| 3c (CH) | 129.1 |
| 3d (CH) | 128.8 |
| 3e (CH) | 133.4 |
| 3f (CH) | 128.8 |
| 3g (CH) | 129.1 |
| 5a (C) | 169.6 |
| 5b (CH3) | 20.7 |
| 6a (C) | 169.8 |
| 6b (CH3) | 20.6 |
| 11a (C) | 170.5 |
| 11b (CH3) | 21 |
| 14a (C) | 170.2 |
| 14b (CH3) | 21 |
| 17a (C) | 169.3 |
| 17b (CH3) | 21 |
