Spektraris NMR
Alertenone
Common Name: Alertenone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H44O2/c1-16-9-11-21-25-19(26(32)18(3)29(16,25)14-28(21,6)7)12-23-24(31)13-22-20-10-8-17(2)30(22,23)15-27(20,4)5/h16-17,19-23,25H,3,8-15H2,1-2,4-7H3/t16-,17-,19+,20-,21-,22-,23+,25-,29+,30-/m0/s1
InChIKey: InChIKey=WYBSXJBCCDNLRE-BNRYJZQMSA-N
Formula: C30H44O2
Molecular Weight: 436.67028
Exact Mass: 436.334131
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Bharel, S., Gulati, A., Abdin, M.Z., Srivastava, P.S., Vishwakarma, R.A., Jain, S.K. J Nat Prod (1998) 61, 633-6
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Suberosanes; 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 (C) | 55.1 |
| 2 (CH) | 53.4 |
| 3 (CH) | 48.2 |
| 4 (C) | 210.3 |
| 5 (C) | 151.9 |
| 6 (CH2) | 115.5 |
| 7 (CH3) | 17.4 |
| 8 (CH) | 36.7 |
| 9 (CH2) | 26.5 |
| 10 (CH2) | 27.9 |
| 11 (CH) | 48.5 |
| 12 (CH2) | 54.4 |
| 13 (C) | 39.9 |
| 14 (CH3) | 27.1 |
| 15 (CH3) | 34.6 |
| 1' (C) | 56.9 |
| 2' (CH) | 43.6 |
| 3' (CH2) | 40.9 |
| 4' (C) | 220.7 |
| 5' (CH) | 52.1 |
| 6' (CH2) | 25.4 |
| 7' (CH3) | 16.8 |
| 8' (CH) | 35.6 |
| 9' (CH2) | 26.9 |
| 10' (CH2) | 28.1 |
| 11' (CH) | 49.6 |
| 12' (CH2) | 47.5 |
| 13' (C) | 39.3 |
| 14' (CH3) | 26.8 |
| 15' (CH3) | 34.1 |
