Spektraris NMR
(1R*,2R*,3S*,4R*,5R*,6R*,8S*,12S*,13S*,14R*,15R*)-1,5,8,14-Tetraacetoxy-3-benzoyloxy-15-hydroxy-9-oxo-paraliane
Common Name: (1R*,2R*,3S*,4R*,5R*,6R*,8S*,12S*,13S*,14R*,15R*)-1,5,8,14-Tetraacetoxy-3-benzoyloxy-15-hydroxy-9-oxo-paraliane
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H44O12/c1-17-25(46-28(40)22-13-11-10-12-14-22)24-27(44-19(3)37)32(8)16-34(47-21(5)39)23(15-31(6,7)29(34)41)33(32,9)30(45-20(4)38)35(24,42)26(17)43-18(2)36/h10-14,17,23-27,30,42H,15-16H2,1-9H3/t17-,23+,24-,25+,26-,27-,30-,32+,33-,34+,35+/m1/s1
InChIKey: InChIKey=SJGCQOVOMXNEOA-SSCWBVFASA-N
Formula: C35H44O12
Molecular Weight: 656.718009
Exact Mass: 656.283277
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 (CH) | 74.4 |
| 2 (CH) | 37.8 |
| 3 (CH) | 73 |
| 4 (CH) | 43.3 |
| 5 (CH) | 68.8 |
| 6 (C) | 52.1 |
| 7 (CH2) | 40.5 |
| 8 (C) | 90.6 |
| 9 (C) | 216 |
| 10 (C) | 46.2 |
| 11 (CH2) | 33.3 |
| 12 (CH) | 49.3 |
| 13 (C) | 51.8 |
| 14 (CH) | 72 |
| 15 (C) | 82.5 |
| 16 (CH3) | 10.1 |
| 17 (CH3) | 16.4 |
| 18 (CH3) | 28.7 |
| 19 (CH3) | 25.1 |
| 20 (CH3) | 16.4 |
| 1a (C) | 170 |
| 1b (CH3) | 20.9 |
| 3a (C) | 166 |
| 3b (C) | 129.8 |
| 3c (CH) | 129.8 |
| 3d (CH) | 128.1 |
| 3e (CH) | 133.1 |
| 3f (CH) | 128.1 |
| 3g (CH) | 129.8 |
| 5a (C) | 169.8 |
| 5b (CH3) | 20.8 |
| 8a (C) | 169.7 |
| 8b (CH3) | 20.8 |
| 14a (C) | 169.6 |
| 14b (CH3) | 20.6 |
