Spektraris NMR
Cheilocline I
Common Name: Cheilocline I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C45H62O4/c1-26(2)29-13-12-27(3)31-23-37-45(10,33(31)22-29)49-38-28(4)30-14-15-35-42(7,32(30)24-34(38)48-37)19-21-44(9)36-25-41(6,39(46)47-11)17-16-40(36,5)18-20-43(35,44)8/h14-15,24,27,29,35-37H,1,12-13,16-23,25H2,2-11H3/t27?,29?,35-,36+,37-,40+,41+,42-,43+,44-,45+/m0/s1
InChIKey: InChIKey=FKVSDMAKVBZPKF-MMZMXHDYSA-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) | 108.2 |
| 2 (C) | 142.4 |
| 3 (C) | 138.6 |
| 4 (C) | 121.6 |
| 5 (C) | 124.6 |
| 6 (CH) | 124.2 |
| 7 (CH) | 128.6 |
| 8 (CH) | 45.65 |
| 9 (C) | 37.28 |
| 10 (C) | 142.7 |
| 11 (CH2) | 31.15 |
| 12 (CH2) | 29.97 |
| 13 (C) | 38.89 |
| 14 (C) | 38.99 |
| 15 (CH2) | 28.24 |
| 16 (CH2) | 35.98 |
| 17 (C) | 30.39 |
| 18 (CH) | 44.47 |
| 19 (CH2) | 30.57 |
| 20 (C) | 40.51 |
| 21 (CH2) | 29.76 |
| 22 (CH2) | 36.4 |
| 23 (CH3) | 10.93 |
| 25 (CH3) | 22.17 |
| 26 (CH3) | 16.9 |
| 27 (CH3) | 17.41 |
| 28 (CH3) | 31.78 |
| 29 (C) | 179.1 |
| 30 (CH3) | 32.09 |
| 1' (C) | 142.7 |
| 2' (CH2) | 34.48 |
| 3' (CH) | 78.8 |
| 4' (C) | 86.1 |
| 5' (C) | 138 |
| 6' (CH2) | 34.97 |
| 7' (CH) | 46.28 |
| 8' (CH2) | 30.04 |
| 9' (CH2) | 38.53 |
| 10' (CH) | 34.72 |
| 11' (C) | 151.2 |
| 12' (CH2) | 108.5 |
| 13' (CH3) | 20.37 |
| 14' (CH3) | 19.29 |
| 15' (CH3) | 22.28 |
| 29a (CH3) | 51.49 |
