Spektraris NMR
(3α,7α,13α,17α,20S,21R,23R,24R)-7,24,26-Trihydroxy-21,25-dimethoxy-21,23-epoxy-13,30-cyclodammaran-3-yl 3-methylbutanoate
Common Name: (3α,7α,13α,17α,20S,21R,23R,24R)-7,24,26-Trihydroxy-21,25-dimethoxy-21,23-epoxy-13,30-cyclodammaran-3-yl 3-methylbutanoate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H62O8/c1-21(2)16-29(40)45-28-12-13-33(5)25-11-14-36-19-37(36,35(25,7)27(39)18-26(33)32(28,3)4)15-10-23(36)22-17-24(44-31(22)42-8)30(41)34(6,20-38)43-9/h21-28,30-31,38-39,41H,10-20H2,1-9H3/t22-,23-,24+,25+,26-,27+,28+,30?,31+,33+,34?,35-,36+,37+/m0/s1
InChIKey: InChIKey=BEZYUJKWEKDPAC-HCLMRCSASA-N
Formula: C37H62O8
Molecular Weight: 634.884794
Exact Mass: 634.444469
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) | 33.8 |
| 2 (CH2) | 22.9 |
| 3 (CH) | 77.8 |
| 4 (C) | 36.2 |
| 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) | 25.5 |
| 13 (C) | 28.6 |
| 14 (C) | 36.3 |
| 15 (CH2) | 25.9 |
| 16 (CH2) | 26.3 |
| 17 (CH) | 48.4 |
| 18 (CH2) | 13.6 |
| 19 (CH3) | 15.6 |
| 20 (CH) | 49.4 |
| 21 (CH) | 109.4 |
| 22 (CH2) | 33.5 |
| 23 (CH) | 75.3 |
| 24 (CH) | 73.7 |
| 25 (C) | 78.5 |
| 26 (CH2) | 64.4 |
| 27 (CH3) | 15.5 |
| 28 (CH3) | 27.8 |
| 29 (CH3) | 21.9 |
| 30 (CH3) | 19.4 |
| 3a (C) | 172.9 |
| 3b (CH2) | 43.9 |
| 3c (CH) | 25.8 |
| 3d (CH3) | 22.5 |
| 3ca (CH3) | 22.5 |
| 21a (CH3) | 55.8 |
| 25a (CH3) | 49.3 |
