Spektraris NMR
Cheilocline D
Common Name: Cheilocline D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C45H62O4/c1-27(2)31-13-12-28(3)44-17-16-29(4)45(44,25-31)49-37-30(5)32-14-15-35-41(8,33(32)24-34(37)48-44)21-23-43(10)36-26-40(7,38(46)47-11)19-18-39(36,6)20-22-42(35,43)9/h14-16,24,28,31,35-36H,1,12-13,17-23,25-26H2,2-11H3/t28?,31?,35-,36+,39+,40+,41-,42+,43-,44-,45-/m0/s1
InChIKey: InChIKey=YCBLLXLXUDSMOB-WAQSVVHUSA-N
Formula: C45H62O4
Molecular Weight: 666.973062
Exact Mass: 666.46481
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Mesa-Siverio, D., Chavez, H., Estevez-Braun, A., Ravelo, A.G. Tetrahedron (2005) 61, 429-36
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Celastranes; 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) | 109.12 |
| 2 (C) | 144.95 |
| 3 (C) | 142.69 |
| 4 (C) | 122.3 |
| 5 (C) | 125.68 |
| 6 (CH) | 124.3 |
| 7 (CH) | 128.67 |
| 8 (CH) | 44.42 |
| 9 (C) | 37.2 |
| 10 (C) | 143.27 |
| 11 (CH2) | 30.54 |
| 12 (CH2) | 38.17 |
| 13 (C) | 38.85 |
| 14 (C) | 45.37 |
| 15 (CH2) | 28.1 |
| 16 (CH2) | 35.38 |
| 17 (C) | 30.33 |
| 18 (CH) | 43.61 |
| 19 (CH2) | 29.96 |
| 20 (C) | 40.47 |
| 21 (CH2) | 29.9 |
| 22 (CH2) | 35.93 |
| 23 (CH3) | 10.73 |
| 25 (CH3) | 22.07 |
| 26 (CH3) | 16.81 |
| 27 (CH3) | 17.35 |
| 28 (CH3) | 31.73 |
| 29 (C) | 179.08 |
| 30 (CH3) | 32.1 |
| 1' (C) | 92.25 |
| 2' (CH2) | 36.34 |
| 3' (CH) | 128.24 |
| 4' (C) | 140.63 |
| 5' (C) | 96.82 |
| 6' (CH2) | 38.91 |
| 7' (CH) | 45.47 |
| 8' (CH2) | 32.75 |
| 9' (CH2) | 31.11 |
| 10' (CH) | 39.45 |
| 11' (C) | 151.12 |
| 12' (CH2) | 108.59 |
| 13' (CH3) | 19.89 |
| 14' (CH3) | 19.07 |
| 15' (CH3) | 12.51 |
| 29a (CH3) | 51.57 |
