Spektraris NMR
Cheilocline A
Common Name: Cheilocline A
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)48-34-24-33-32(30(5)37(34)49-44)14-15-35-41(33,8)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=GZUMIASHHVEXKZ-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) | 108.62 |
| 2 (C) | 146.47 |
| 3 (C) | 141.7 |
| 4 (C) | 123.05 |
| 5 (C) | 125.45 |
| 6 (CH) | 124.28 |
| 7 (CH) | 128.62 |
| 8 (CH) | 45.39 |
| 9 (C) | 37.52 |
| 10 (C) | 143.6 |
| 11 (CH2) | 31.02 |
| 12 (CH2) | 29.96 |
| 13 (C) | 38.95 |
| 14 (C) | 38.96 |
| 15 (CH2) | 28.13 |
| 16 (CH2) | 35.48 |
| 17 (C) | 30.35 |
| 18 (CH) | 44.41 |
| 19 (CH2) | 30.59 |
| 20 (C) | 40.56 |
| 21 (CH2) | 29.66 |
| 22 (CH2) | 36.5 |
| 23 (CH3) | 10.85 |
| 25 (CH3) | 22.23 |
| 26 (CH3) | 16.96 |
| 27 (CH3) | 17.49 |
| 28 (CH3) | 31.77 |
| 29 (C) | 179.3 |
| 30 (CH3) | 32.17 |
| 1' (C) | 92.72 |
| 2' (C) | 38.65 |
| 3' (CH) | 128.75 |
| 4' (CH2) | 140.52 |
| 5' (C) | 97.13 |
| 6' (CH) | 38.13 |
| 7' (CH2) | 43.66 |
| 8' (CH2) | 35.98 |
| 9' (CH) | 32.71 |
| 10' (CH2) | 40.1 |
| 11' (C) | 151.03 |
| 12' (CH2) | 108.69 |
| 13' (CH3) | 19.88 |
| 14' (CH3) | 19.09 |
| 15' (CH3) | 12.57 |
| 29a (CH3) | 51.59 |
