Spektraris NMR
Segetalol-5-acetate-ebenzoate
Common Name: Segetalol-5-acetate-ebenzoate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H38O8/c1-14-20(37-24(33)16-10-8-7-9-11-16)19-23(36-15(2)30)27(5)12-17-18(13-26(3,4)22(17)32)28(27,6)25(34)29(19,35)21(14)31/h7-11,14,17-21,23,25,31,34-35H,12-13H2,1-6H3/t14-,17-,18-,19-,20+,21-,23-,25-,27+,28-,29+/m1/s1
InChIKey: InChIKey=IKPGGGOSOMVGEC-PSRMDMKJSA-N
Formula: C29H38O8
Molecular Weight: 514.608329
Exact Mass: 514.256668
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) | 72.8 |
| 2 (CH) | 39.4 |
| 3 (CH) | 75.7 |
| 4 (CH) | 42.3 |
| 5 (CH) | 69.1 |
| 6 (C) | 53.2 |
| 7 (CH2) | 35.6 |
| 8 (CH) | 46.5 |
| 9 (C) | 225 |
| 10 (C) | 47.1 |
| 11 (CH2) | 35.7 |
| 12 (CH) | 40.6 |
| 13 (C) | 51.3 |
| 14 (CH) | 71.2 |
| 15 (C) | 85 |
| 16 (CH3) | 9.6 |
| 17 (CH3) | 16.7 |
| 18 (CH3) | 22.9 |
| 19 (CH3) | 29.4 |
| 20 (CH3) | 16.2 |
| 3a (C) | 165.6 |
| 3b (C) | 129.4 |
| 3c (CH) | 128.6 |
| 3d (CH) | 129.6 |
| 3e (CH) | 133.3 |
| 3f (CH) | 129.6 |
| 3g (CH) | 128.6 |
| 5a (C) | 170.9 |
| 5b (CH3) | 21 |
