Spektraris NMR
Stellettin I
Common Name: Stellettin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H44O5/c1-20(12-10-14-22(3)29(35)36)11-9-13-21(2)28-24(34)19-26-31(7)18-16-27(37-23(4)33)30(5,6)25(31)15-17-32(26,28)8/h9-14,25-27H,15-19H2,1-8H3,(H,35,36)/b12-10+,13-9+,20-11+,22-14+,28-21+/t25-,26-,27-,31-,32-/m0/s1
InChIKey: InChIKey=XTFWFHCPBVMHAV-IIWQXAGOSA-N
Formula: C32H44O5
Molecular Weight: 508.689967
Exact Mass: 508.318875
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Tasdemir, D., Mangalindan, G.C., Concepcion, G.P., Verbitski, S.M., Rabindran, S., Miranda, M., Greenstein, M., Hooper, J.N., Harper, M.K., Ireland, C.M. J Nat Prod (2002) 65, 210-4
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Isomalabaricanes; 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) | 33.1 |
| 2 (CH2) | 25.1 |
| 3 (CH) | 80.8 |
| 4 (C) | 39.3 |
| 5 (CH) | 46.6 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 38.2 |
| 8 (C) | 44.7 |
| 9 (CH) | 50.2 |
| 10 (C) | 35.5 |
| 11 (CH2) | 36.8 |
| 12 (C) | 208.4 |
| 13 (C) | 147.2 |
| 14 (C) | 140.8 |
| 15 (CH) | 135.1 |
| 16 (CH) | 130.2 |
| 17 (CH) | 136.4 |
| 18 (CH3) | 15.9 |
| 19 (CH3) | 23.3 |
| 20 (C) | 137.7 |
| 21 (CH3) | 12.9 |
| 22 (CH) | 144.8 |
| 23 (CH) | 123.9 |
| 24 (CH) | 141.9 |
| 25 (C) | 125.8 |
| 26 (C) | 172.3 |
| 27 (CH3) | 12.6 |
| 28 (CH3) | 29 |
| 29 (CH3) | 17 |
| 30 (CH3) | 24.7 |
| 3a (C) | 171 |
| 3b (CH3) | 21.2 |
