Spektraris NMR
Milicifoline D
Common Name: Milicifoline D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C58H76O7/c1-33-28-43-49(4,31-39(33)59)21-25-53(8)42-17-15-36-38(52(42,7)23-26-55(43,53)10)30-45(60)58(62)57(36,12)64-40-29-37-35(34(2)46(40)65-58)14-16-41-51(37,6)22-27-56(11)44-32-50(5,47(61)63-13)19-18-48(44,3)20-24-54(41,56)9/h14-17,29-30,33,41,43-44,62H,18-28,31-32H2,1-13H3/t33-,41?,43-,44+,48-,49+,50-,51+,52+,53-,54-,55+,56+,57+,58-/m1/s1
InChIKey: InChIKey=VFFWRVPPDWNKAZ-DGCDOBCPSA-N
Formula: C58H76O7
Molecular Weight: 885.222014
Exact Mass: 884.559105
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Gutierrez, F., Estevez-Braun, A., Ravelo, A.G., Astudillo, L., Zarate, R. J Nat Prod (2007) 70, 1049-52
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Quinonemethides; 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) | 115.8 |
| 2 (C) | 191.1 |
| 3 (C) | 91.9 |
| 4 (C) | 78.8 |
| 5 (C) | 131.1 |
| 6 (CH) | 126.1 |
| 7 (CH) | 116.4 |
| 8 (C) | 159.5 |
| 9 (C) | 41.3 |
| 10 (C) | 173.4 |
| 11 (CH2) | 33.5 |
| 12 (CH2) | 30 |
| 13 (C) | 39.5 |
| 14 (C) | 44.1 |
| 15 (CH2) | 28.3 |
| 16 (CH2) | 29.7 |
| 17 (C) | 39 |
| 18 (CH) | 43.8 |
| 19 (CH2) | 32.1 |
| 20 (CH) | 41.8 |
| 21 (C) | 213.6 |
| 22 (CH2) | 52.5 |
| 23 (CH3) | 22.1 |
| 25 (CH3) | 35.6 |
| 26 (CH3) | 22.3 |
| 27 (CH3) | 15 |
| 28 (CH3) | 32.5 |
| 30 (CH3) | 20 |
| 1' (CH) | 108.1 |
| 2' (C) | 141.6 |
| 3' (C) | 137.6 |
| 4' (C) | 122.5 |
| 5' (C) | 125 |
| 6' (CH) | 124 |
| 7' (CH) | 129.2 |
| 8' (CH) | 45.5 |
| 9' (C) | 38.2 |
| 10' (C) | 143.8 |
| 11' (CH2) | 36.6 |
| 12' (CH2) | 36.4 |
| 13' (C) | 37.5 |
| 14' (C) | 38.2 |
| 15' (CH2) | 28.3 |
| 16' (CH2) | 35.4 |
| 17' (C) | 30.4 |
| 18' (CH) | 44.4 |
| 19' (CH2) | 29.8 |
| 20' (C) | 40.6 |
| 21' (CH2) | 29.8 |
| 22' (CH2) | 35.8 |
| 23' (CH3) | 10.8 |
| 25' (CH3) | 22.3 |
| 26' (CH3) | 17.5 |
| 27' (CH3) | 17 |
| 28' (CH3) | 31.8 |
| 29' (C) | 179.3 |
| 30' (CH3) | 31.8 |
| 1'' (CH3) | 51.5 |
