Spektraris NMR
Cheilocline E
Common Name: Cheilocline E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C45H60O7/c1-25-11-12-30(28(4)37(47)48)36(46)45-26(2)15-16-44(25,45)52-35-27(3)29-13-14-33-41(7,31(29)23-32(35)51-45)20-22-43(9)34-24-40(6,38(49)50-10)18-17-39(34,5)19-21-42(33,43)8/h13-15,23,25,30,33-34,36,46H,4,11-12,16-22,24H2,1-3,5-10H3,(H,47,48)/t25?,30?,33-,34+,36?,39+,40+,41-,42+,43-,44+,45-/m0/s1
InChIKey: InChIKey=GRVKJPKZCOWZOU-USACFNNASA-N
Formula: C45H60O7
Molecular Weight: 712.955395
Exact Mass: 712.433904
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) | 108.8 |
| 2 (C) | 141.1 |
| 3 (C) | 141.7 |
| 4 (C) | 121.3 |
| 5 (C) | 126 |
| 6 (CH) | 124.2 |
| 7 (CH) | 129.2 |
| 8 (CH) | 45.61 |
| 9 (C) | 37.21 |
| 10 (C) | 142.8 |
| 11 (CH2) | 31.16 |
| 12 (CH2) | 30.55 |
| 13 (C) | 38.91 |
| 14 (C) | 39.02 |
| 15 (CH2) | 28.24 |
| 16 (CH2) | 35.99 |
| 17 (C) | 30.42 |
| 18 (CH) | 44.47 |
| 19 (CH2) | 30.06 |
| 20 (C) | 40.52 |
| 21 (CH2) | 29.95 |
| 22 (CH2) | 36.42 |
| 23 (CH3) | 10.72 |
| 25 (CH3) | 22.29 |
| 26 (CH3) | 16.92 |
| 27 (CH3) | 17.44 |
| 28 (CH3) | 31.79 |
| 29 (C) | 179.1 |
| 30 (CH3) | 32.08 |
| 1' (C) | 90.5 |
| 2' (C) | 45.82 |
| 3' (CH) | 128.2 |
| 4' (CH2) | 140.6 |
| 5' (C) | 89.7 |
| 6' (CH) | 84.6 |
| 7' (CH2) | 41.44 |
| 8' (CH2) | 29.68 |
| 9' (CH) | 29.61 |
| 10' (CH) | 43.24 |
| 11' (C) | 140.1 |
| 12' (CH2) | 119.1 |
| 13' (C) | 169.7 |
| 14' (CH3) | 18.97 |
| 15' (CH3) | 14.36 |
| 29a (CH3) | 51.5 |
