Spektraris NMR
(2S*,3S*,4R*,5R*,6R*,8R*,11S*,12S*,13R*,14R*,15R*)-6,11,14,17-Tetraacetoxy-5-(2-acetoxyacetoxy)-3-benzoyloxy-15-hydroxy-9-oxo-segetane
Common Name: (2S*,3S*,4R*,5R*,6R*,8R*,11S*,12S*,13R*,14R*,15R*)-6,11,14,17-Tetraacetoxy-5-(2-acetoxyacetoxy)-3-benzoyloxy-15-hydroxy-9-oxo-segetane
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H46O15/c1-17-14-36(46)26(27(17)51-31(44)22-12-10-9-11-13-22)30(50-24(42)16-47-18(2)38)37(52-21(5)41)15-23-25(29(48-19(3)39)34(6,7)28(23)43)35(8,32(37)45)33(36)49-20(4)40/h9-13,17,23,25-27,29-30,32-33,45-46H,14-16H2,1-8H3/t17-,23+,25+,26+,27-,29-,30+,32-,33+,35+,36+,37+/m0/s1
InChIKey: InChIKey=NHGLHYJFQZMCMD-YDUGZFSZSA-N
Formula: C37H46O15
Molecular Weight: 730.753577
Exact Mass: 730.283671
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) | 49.9 |
| 2 (CH) | 37.3 |
| 3 (CH) | 80.5 |
| 4 (CH) | 47.5 |
| 5 (CH) | 68.8 |
| 6 (C) | 82.7 |
| 7 (CH2) | 30.8 |
| 8 (CH) | 44.7 |
| 9 (C) | 214.2 |
| 10 (C) | 49.4 |
| 11 (CH) | 77.3 |
| 12 (CH) | 46.2 |
| 13 (C) | 45.8 |
| 14 (CH) | 75.4 |
| 15 (C) | 82.3 |
| 16 (CH3) | 14.2 |
| 17 (CH) | 70.6 |
| 18 (CH3) | 18.33 |
| 19 (CH3) | 25.3 |
| 20 (CH3) | 27.1 |
| 3a (C) | 165.8 |
| 3b (C) | 129.4 |
| 3c (CH) | 129.2 |
| 3d (CH) | 128.8 |
| 3e (CH) | 133.5 |
| 3f (CH) | 128.8 |
| 3g (CH) | 129.2 |
| 5a (C) | 167.2 |
| 5b (CH2) | 60.4 |
| 5c (C) | 170 |
| 5d (CH3) | 20.3 |
| 6a (C) | 170.1 |
| 6b (CH3) | 20.6 |
| 11a (C) | 170.5 |
| 11b (CH3) | 20.9 |
| 14a (C) | 170.2 |
| 14b (CH3) | 21.1 |
| 17a (C) | 169.3 |
| 17b (CH3) | 21 |
