Spektraris NMR
[(1S,2R,3R,3aS,4R,4aR,9aR,10R,10aR)-3,4,10-triacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,4a,6-trimethyl-2,3,4,9,10,10a-hexahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate
![[(1S,2R,3R,3aS,4R,4aR,9aR,10R,10aR)-3,4,10-triacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,4a,6-trimethyl-2,3,4,9,10,10a-hexahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate](/nmr/static/nmr/svg/13018.svg)
Common Name: [(1S,2R,3R,3aS,4R,4aR,9aR,10R,10aR)-3,4,10-triacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,4a,6-trimethyl-2,3,4,9,10,10a-hexahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate
Synonyms: [(1S,2R,3R,3aS,4R,4aR,9aR,10R,10aR)-3,4,10-triacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,4a,6-trimethyl-2,3,4,9,10,10a-hexahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate
CAS Registry Number:
InChI: InChI=1S/C35H40O12/c1-17-13-14-24-15-34(16-43-19(3)36)30(45-21(5)38)26-28(47-31(41)23-11-9-8-10-12-23)18(2)29(44-20(4)37)35(26,42)32(46-22(6)39)33(34,7)25(24)27(17)40/h8-14,18,26,28-30,32,40,42H,15-16H2,1-7H3/t18-,26-,28+,29-,30-,32-,33-,34-,35+/m1/s1
InChIKey: InChIKey=YAOAPRDDGPBSKP-GTFMBRODSA-N
Formula: C35H40O12
Molecular Weight: 652.686246
Exact Mass: 652.251977
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 : Pepluanes; 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) | 74.1 |
| 2 (CH) | 38 |
| 3 (CH) | 72.7 |
| 4 (CH) | 43.1 |
| 5 (CH) | 69.6 |
| 6 (C) | 54.8 |
| 7 (CH2) | 33.3 |
| 8 (C) | 123.2 |
| 9 (CH) | 114.6 |
| 10 (C) | 122.2 |
| 11 (C) | 151.2 |
| 12 (C) | 148.2 |
| 13 (C) | 54.8 |
| 14 (CH) | 71.9 |
| 15 (C) | 81.7 |
| 16 (CH3) | 9.9 |
| 17 (CH2) | 63.6 |
| 18 (CH) | 129.9 |
| 19 (CH3) | 15.4 |
| 20 (CH3) | 23.8 |
| 1a (C) | 170.5 |
| 1b (CH3) | 21.3 |
| 3a (C) | 166.2 |
| 3b (C) | 129.7 |
| 3c (CH) | 129.7 |
| 3d (CH) | 128.2 |
| 3e (CH) | 133 |
| 3f (CH) | 128.2 |
| 3g (CH) | 129.7 |
| 5a (C) | 170.3 |
| 5b (CH3) | 20.9 |
| 14a (C) | 170.2 |
| 14b (CH3) | 20.7 |
| 17a (C) | 169.7 |
| 17b (CH3) | 20.6 |
