Spektraris NMR
Bruguierin A
Common Name: Bruguierin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H86O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-43(50)52-42-35-41(49)48(9)39(44(42,4)5)31-34-46(7)40(48)29-28-37-38(30-33-45(37,46)6)47(8,51)32-25-26-36(2)3/h26,37-42,49,51H,10-25,27-35H2,1-9H3/t37-,38+,39+,40+,41-,42+,45-,46-,47+,48+/m1/s1
InChIKey: InChIKey=BCRQTNOYBAWCDF-XRYSTRTLSA-N
Formula: C48H86O4
Molecular Weight: 727.195848
Exact Mass: 726.652611
NMR Solvent:
MHz:
Calibration:
NMR references: 13C - Homhual, S., Bunyapraphatsara, N., Kondratyuk, T., Herunsalee, A., Chaukul, W., Pezzuto, J.M., Fong, H.H., Zhang, H.J. J Nat Prod (2006) 69, 421-4
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Dammaranes; 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) | 78.5 |
| 2 (CH2) | 34.5 |
| 3 (CH) | 77.1 |
| 4 (C) | 38.1 |
| 5 (CH) | 53.8 |
| 6 (CH2) | 18.1 |
| 7 (CH2) | 35.1 |
| 8 (C) | 41.2 |
| 9 (CH) | 51.7 |
| 10 (C) | 43.7 |
| 11 (CH2) | 22.8 |
| 12 (CH2) | 25.3 |
| 13 (CH) | 41.9 |
| 14 (C) | 50.5 |
| 15 (CH2) | 31.6 |
| 16 (CH2) | 27.8 |
| 17 (CH) | 50.1 |
| 18 (CH3) | 16.6 |
| 19 (CH3) | 12.3 |
| 20 (C) | 75.6 |
| 21 (CH3) | 25.5 |
| 22 (CH2) | 41 |
| 23 (CH2) | 22.9 |
| 24 (CH) | 124.9 |
| 25 (C) | 131.8 |
| 26 (CH3) | 25.9 |
| 27 (CH3) | 17.9 |
| 28 (CH3) | 28 |
| 29 (CH3) | 16.3 |
| 30 (CH3) | 15.9 |
| 3a (C) | 173.7 |
| 3b (CH2) | 34.9 |
| 3c (CH2) | 29.9 |
| 3d (CH2) | 29.9 |
| 3e (CH2) | 29.9 |
| 3f (CH2) | 29.9 |
| 3g (CH2) | 29.9 |
| 3h (CH2) | 29.9 |
| 3i (CH2) | 29.9 |
| 3j (CH2) | 29.9 |
| 3k (CH2) | 29.9 |
| 3l (CH2) | 29.9 |
| 3m (CH2) | 29.9 |
| 3n (CH2) | 29.9 |
| 3o (CH2) | 29.9 |
| 3p (CH2) | 29.9 |
| 3q (CH2) | 29.9 |
| 3r (CH3) | 14.3 |
