Spektraris NMR
Cheilocline B
Common Name: Cheilocline B
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-ONPFNSTESA-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) | 107.77 |
| 2 (C) | 141.96 |
| 3 (C) | 137.74 |
| 4 (C) | 121.36 |
| 5 (C) | 124.3 |
| 6 (CH) | 124.44 |
| 7 (CH) | 128.4 |
| 8 (CH) | 45.59 |
| 9 (C) | 37.24 |
| 10 (C) | 142.18 |
| 11 (CH2) | 31.12 |
| 12 (CH2) | 30.36 |
| 13 (C) | 39.35 |
| 14 (C) | 39.24 |
| 15 (CH2) | 28.14 |
| 16 (CH2) | 35.97 |
| 17 (C) | 30.56 |
| 18 (CH) | 44.46 |
| 19 (CH2) | 30.02 |
| 20 (C) | 40.5 |
| 21 (CH2) | 29.94 |
| 22 (CH2) | 36.38 |
| 23 (CH3) | 10.79 |
| 25 (CH3) | 16.84 |
| 26 (CH3) | 22.18 |
| 27 (CH3) | 17.42 |
| 28 (CH3) | 31.77 |
| 29 (C) | 179.11 |
| 30 (CH3) | 32.15 |
| 1' (C) | 87.13 |
| 2' (CH2) | 41.77 |
| 3' (CH) | 124.22 |
| 4' (C) | 151.17 |
| 5' (C) | 84.35 |
| 6' (CH2) | 35.2 |
| 7' (CH) | 45.34 |
| 8' (CH2) | 38.89 |
| 9' (CH2) | 38.97 |
| 10' (CH) | 32.88 |
| 11' (C) | 151.93 |
| 12' (CH2) | 108.45 |
| 13' (CH3) | 19.36 |
| 14' (CH3) | 20.35 |
| 15' (CH3) | 22.87 |
| 29a (CH3) | 51.54 |
