Spektraris NMR
Segetalol-1,5,14-triacetate-3-benzoate
Common Name: Segetalol-1,5,14-triacetate-3-benzoate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H42O10/c1-16-24(43-28(38)20-12-10-9-11-13-20)23-27(41-18(3)35)31(7)14-21-22(15-30(5,6)25(21)37)32(31,8)29(42-19(4)36)33(23,39)26(16)40-17(2)34/h9-13,16,21-24,26-27,29,39H,14-15H2,1-8H3/t16-,21-,22-,23-,24+,26-,27-,29-,31+,32-,33+/m1/s1
InChIKey: InChIKey=YGNZHEOASXYUAE-XYXVYCFYSA-N
Formula: C33H42O10
Molecular Weight: 598.681846
Exact Mass: 598.277798
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ferreira, M.J.U., Madureira, A.M., Ascenso, J.R. Phytochemistry (1998) 49, 179-83
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) | 74.6 |
| 2 (CH) | 37.8 |
| 3 (CH) | 73 |
| 4 (CH) | 43.2 |
| 5 (CH) | 68.6 |
| 6 (C) | 53.2 |
| 7 (CH2) | 35.4 |
| 8 (CH) | 46.4 |
| 9 (C) | 224.7 |
| 10 (C) | 47 |
| 11 (CH2) | 35.6 |
| 12 (CH) | 40.7 |
| 13 (C) | 51.9 |
| 14 (CH) | 72.2 |
| 15 (C) | 82.6 |
| 16 (CH3) | 10.2 |
| 17 (CH3) | 16.4 |
| 18 (CH3) | 22.8 |
| 19 (CH3) | 29.4 |
| 20 (CH3) | 15.3 |
| 1a (C) | 169.9 |
| 1b (CH3) | 20.6 |
| 3a (C) | 166.1 |
| 3b (C) | 129.7 |
| 3c (CH) | 128.5 |
| 3d (CH) | 129.7 |
| 3e (CH) | 133.2 |
| 3f (CH) | 129.7 |
| 3g (CH) | 128.5 |
| 5a (C) | 170.6 |
| 5b (CH3) | 20.9 |
| 14a (C) | 169.7 |
| 14b (CH3) | 20.8 |
