Spektraris NMR
(3β,7α,13α,17α,20S,21S,23R,24R)-7,24,25-Trihydroxy-21-methoxy-21,23-epoxy-13,30-cyclodammaran-3-yl 3-methylbutanoate
Common Name: (3β,7α,13α,17α,20S,21S,23R,24R)-7,24,25-Trihydroxy-21-methoxy-21,23-epoxy-13,30-cyclodammaran-3-yl 3-methylbutanoate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H60O7/c1-20(2)16-28(38)43-27-12-13-33(7)24-11-14-35-19-36(35,34(24,8)26(37)18-25(33)31(27,3)4)15-10-22(35)21-17-23(42-30(21)41-9)29(39)32(5,6)40/h20-27,29-30,37,39-40H,10-19H2,1-9H3/t21-,22-,23+,24+,25-,26+,27-,29?,30-,33+,34-,35+,36+/m0/s1
InChIKey: InChIKey=YUOHVPKPBAEEQI-UFWDQIMCSA-N
Formula: C36H60O7
Molecular Weight: 604.858772
Exact Mass: 604.433904
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Mitsui, K., Maejima, M., Saito, H., Fukaya, H., Hitotsuyanagi, Y., Takeya, K. Tetrahedron (2005) 61, 10569-82
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloapotirucallanes; 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 (CH2) | 38.3 |
| 2 (CH2) | 23.6 |
| 3 (CH) | 80.5 |
| 4 (C) | 37 |
| 5 (CH) | 46.1 |
| 6 (CH2) | 24.2 |
| 7 (CH) | 74.3 |
| 8 (C) | 38.9 |
| 9 (CH) | 44.1 |
| 10 (C) | 37.3 |
| 11 (CH2) | 16.5 |
| 12 (CH2) | 25.4 |
| 13 (C) | 28.9 |
| 14 (C) | 37.2 |
| 15 (CH2) | 26.3 |
| 16 (CH2) | 27.6 |
| 17 (CH) | 44.7 |
| 18 (CH2) | 13.6 |
| 19 (CH3) | 16 |
| 20 (CH) | 48.6 |
| 21 (CH) | 105.3 |
| 22 (CH2) | 31 |
| 23 (CH) | 79 |
| 24 (CH) | 76.6 |
| 25 (C) | 72.9 |
| 26 (CH3) | 26.4 |
| 27 (CH3) | 26.4 |
| 28 (CH3) | 27.8 |
| 29 (CH3) | 16.8 |
| 30 (CH3) | 19.5 |
| 3a (C) | 172.9 |
| 3b (CH2) | 44 |
| 3c (CH) | 25.8 |
| 3d (CH3) | 22.4 |
| 3ca (CH3) | 22.5 |
| 21a (CH3) | 55.2 |
