Spektraris NMR
(3α,7α,13α,17α,20S,21R,23R,24S)-7,24,25-Trihydroxy-21-methoxy-21,23-epoxy-13,30-cyclodammaran-3-yl 3-methyl-2-butenoate
Common Name: (3α,7α,13α,17α,20S,21R,23R,24S)-7,24,25-Trihydroxy-21-methoxy-21,23-epoxy-13,30-cyclodammaran-3-yl 3-methyl-2-butenoate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H58O7/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/h16,21-27,29-30,37,39-40H,10-15,17-19H2,1-9H3/t21-,22-,23+,24+,25-,26+,27+,29-,30+,33+,34-,35+,36+/m0/s1
InChIKey: InChIKey=BNVNSWMSEIZYOU-WJOOOHSESA-N
Formula: C36H58O7
Molecular Weight: 602.842891
Exact Mass: 602.418254
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) | 33.9 |
| 2 (CH2) | 22.8 |
| 3 (CH) | 77.1 |
| 4 (C) | 36.3 |
| 5 (CH) | 41.3 |
| 6 (CH2) | 24.2 |
| 7 (CH) | 74.2 |
| 8 (C) | 39.1 |
| 9 (CH) | 43.9 |
| 10 (C) | 37.3 |
| 11 (CH2) | 16.1 |
| 12 (CH2) | 25.6 |
| 13 (C) | 28.5 |
| 14 (C) | 36.3 |
| 15 (CH2) | 25.9 |
| 16 (CH2) | 26.3 |
| 17 (CH) | 48.4 |
| 18 (CH2) | 13.6 |
| 19 (CH3) | 15.7 |
| 20 (CH) | 49.1 |
| 21 (CH) | 109.2 |
| 22 (CH2) | 32.2 |
| 23 (CH) | 77 |
| 24 (CH) | 75.5 |
| 25 (C) | 73.1 |
| 26 (CH3) | 26.4 |
| 27 (CH3) | 26.5 |
| 28 (CH3) | 27.8 |
| 29 (CH3) | 21.9 |
| 30 (CH3) | 19.5 |
| 3a (C) | 166.5 |
| 3b (CH) | 117 |
| 3c (C) | 155.8 |
| 3d (CH3) | 27.4 |
| 3ca (CH3) | 20.3 |
| 21a (CH3) | 55.7 |
