Spektraris NMR
(2S*,3S*,4R*,5R*,6R*,8R*,12S*,13R*,14R*,15R*)-6,14,17-Triacetoxy-5-(2-acetoxyacetoxy)-3-benzoyloxy-15-hydroxy-9-oxo-segetane
Common Name: (2S*,3S*,4R*,5R*,6R*,8R*,12S*,13R*,14R*,15R*)-6,14,17-Triacetoxy-5-(2-acetoxyacetoxy)-3-benzoyloxy-15-hydroxy-9-oxo-segetane
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H44O13/c1-17-13-34(43)25(26(17)47-29(41)21-11-9-8-10-12-21)28(46-24(39)16-44-18(2)36)35(48-20(4)38)14-22-23(15-32(5,6)27(22)40)33(7,30(35)42)31(34)45-19(3)37/h8-12,17,22-23,25-26,28,30-31,42-43H,13-16H2,1-7H3/t17-,22+,23-,25+,26-,28+,30-,31+,33+,34+,35+/m0/s1
InChIKey: InChIKey=IVMNWLBWQDWBMA-DRFJQROESA-N
Formula: C35H44O13
Molecular Weight: 672.717414
Exact Mass: 672.278191
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) | 49.6 |
| 2 (CH) | 37.1 |
| 3 (CH) | 80.5 |
| 4 (CH) | 47.3 |
| 5 (CH) | 69 |
| 6 (C) | 83 |
| 7 (CH2) | 31.8 |
| 8 (CH) | 46.2 |
| 9 (C) | 219.2 |
| 10 (C) | 45.3 |
| 11 (CH2) | 36 |
| 12 (CH) | 42.6 |
| 13 (C) | 45.8 |
| 14 (CH) | 75.9 |
| 15 (C) | 81.8 |
| 16 (CH3) | 14.1 |
| 17 (CH) | 70.1 |
| 18 (CH3) | 24.6 |
| 19 (CH3) | 26.4 |
| 20 (CH3) | 25.5 |
| 3a (C) | 165.7 |
| 3b (C) | 129.1 |
| 3c (CH) | 129.1 |
| 3d (CH) | 128.5 |
| 3e (CH) | 133.2 |
| 3f (CH) | 128.5 |
| 3g (CH) | 129.1 |
| 5a (C) | 166.9 |
| 5b (CH2) | 60.2 |
| 5c (C) | 169.8 |
| 5d (CH3) | 20.9 |
| 6a (C) | 169.8 |
| 6b (CH3) | 20.1 |
| 14a (C) | 170.3 |
| 14b (CH3) | 20.9 |
| 17a (C) | 169.2 |
| 17b (CH3) | 20.5 |
