Spektraris NMR
Bruguierin B
Common Name: Bruguierin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H86O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-42(50)52-41-30-32-45(6)40(44(41,4)5)29-34-47(8)43(45)39(49)35-38-37(28-33-46(38,47)7)48(9,51)31-25-26-36(2)3/h26,37-41,43,49,51H,10-25,27-35H2,1-9H3/t37-,38+,39+,40-,41-,43+,45-,46+,47+,48-/m0/s1
InChIKey: InChIKey=BKABTFBEUWNOKF-MVGNDMLNSA-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 (CH2) | 40.5 |
| 2 (CH2) | 24.1 |
| 3 (CH) | 80.4 |
| 4 (C) | 39.1 |
| 5 (CH) | 56.4 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 36.1 |
| 8 (C) | 41 |
| 9 (CH) | 55.9 |
| 10 (C) | 38.6 |
| 11 (CH) | 71.4 |
| 12 (CH2) | 40.3 |
| 13 (CH) | 40.9 |
| 14 (C) | 50.3 |
| 15 (CH2) | 31 |
| 16 (CH2) | 25.2 |
| 17 (CH) | 49.9 |
| 18 (CH3) | 16.8 |
| 19 (CH3) | 16.9 |
| 20 (C) | 75.3 |
| 21 (CH3) | 26 |
| 22 (CH2) | 40.8 |
| 23 (CH2) | 22.8 |
| 24 (CH) | 124.8 |
| 25 (C) | 132 |
| 26 (CH3) | 25.8 |
| 27 (CH3) | 17.9 |
| 28 (CH3) | 28.5 |
| 29 (CH3) | 16.5 |
| 30 (CH3) | 17 |
| 3a (C) | 173.9 |
| 3b (CH2) | 35.1 |
| 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 |
