Spektraris NMR
[(1S,2S,3aR,4R,4aS,4bS,6R,8R,8aR,9aR,10R,10aR)-4,6,8,8a,10-pentaacetyloxy-3a-hydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate
![[(1S,2S,3aR,4R,4aS,4bS,6R,8R,8aR,9aR,10R,10aR)-4,6,8,8a,10-pentaacetyloxy-3a-hydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate](/nmr/static/nmr/svg/9409.svg)
Common Name: [(1S,2S,3aR,4R,4aS,4bS,6R,8R,8aR,9aR,10R,10aR)-4,6,8,8a,10-pentaacetyloxy-3a-hydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate
Synonyms: [(1S,2S,3aR,4R,4aS,4bS,6R,8R,8aR,9aR,10R,10aR)-4,6,8,8a,10-pentaacetyloxy-3a-hydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate
CAS Registry Number:
InChI: InChI=1S/C37H48O13/c1-19-15-36(44)28(29(19)48-31(43)25-13-11-10-12-14-25)30(46-21(3)39)34(8)18-37(50-24(6)42)26(35(34,9)32(36)47-22(4)40)16-33(7,49-23(5)41)17-27(37)45-20(2)38/h10-14,19,26-30,32,44H,15-18H2,1-9H3/t19-,26-,27+,28+,29-,30+,32+,33+,34-,35+,36+,37+/m0/s1
InChIKey: InChIKey=IKVFCMXVZDVCLH-HCZDEFTCSA-N
Formula: C37H48O13
Molecular Weight: 700.770648
Exact Mass: 700.309492
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Jakupovic, J., Morgenstern, T., Bittner, M., Silva, M. Phytochemistry (1998) 47, 1601-9
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 (CH2) | 44.6 |
| 2 (CH) | 35.9 |
| 3 (CH) | 76.2 |
| 4 (CH) | 48.3 |
| 5 (CH) | 69.6 |
| 6 (C) | 48.9 |
| 7 (CH2) | 39.9 |
| 8 (C) | 87.1 |
| 9 (CH) | 67.2 |
| 10 (C) | 79.8 |
| 11 (CH2) | 31.1 |
| 12 (CH) | 46.5 |
| 13 (C) | 51.1 |
| 14 (CH) | 73.6 |
| 15 (C) | 84 |
| 16 (CH3) | 16.3 |
| 17 (CH3) | 16.4 |
| 18 (CH2) | 36.2 |
| 19 (CH3) | 28.5 |
| 20 (CH3) | 16 |
| 3a (C) | 165.5 |
| 3b (C) | 129.3 |
| 3c (CH) | 128.2 |
| 3d (CH) | 130.3 |
| 3e (CH) | 133 |
| 3f (CH) | 130.3 |
| 3g (CH) | 128.2 |
| 5a (C) | 171 |
| 5b (CH3) | 22.2 |
| 8a (C) | 170.2 |
| 8b (CH3) | 22.1 |
| 9a (C) | 169.8 |
| 9b (CH3) | 21.4 |
| 10a (C) | 169.7 |
| 10b (CH3) | 20.9 |
| 14a (C) | 168.9 |
| 14b (CH3) | 20.9 |
