Spektraris NMR
(3α,7α,13α,17α,20S,21S,23R,24R)-7,24-Dihydroxy-21,25-dimethoxy-21,23-epoxy-13,30-cyclodammaran-3-yl 3-methyl-2-butenoate
Common Name: (3α,7α,13α,17α,20S,21S,23R,24R)-7,24-Dihydroxy-21,25-dimethoxy-21,23-epoxy-13,30-cyclodammaran-3-yl 3-methyl-2-butenoate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H60O7/c1-21(2)17-29(39)44-28-13-14-34(7)25-12-15-36-20-37(36,35(25,8)27(38)19-26(34)32(28,3)4)16-11-23(36)22-18-24(43-31(22)41-9)30(40)33(5,6)42-10/h17,22-28,30-31,38,40H,11-16,18-20H2,1-10H3/t22-,23-,24+,25+,26-,27+,28+,30?,31-,34+,35-,36+,37+/m0/s1
InChIKey: InChIKey=JUEKOSOQMCJFER-RAIWVPEGSA-N
Formula: C37H60O7
Molecular Weight: 616.869508
Exact Mass: 616.433904
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) | 34 |
| 2 (CH2) | 22.9 |
| 3 (CH) | 77 |
| 4 (C) | 36.3 |
| 5 (CH) | 41.3 |
| 6 (CH2) | 24.2 |
| 7 (CH) | 74.3 |
| 8 (C) | 39 |
| 9 (CH) | 44 |
| 10 (C) | 37.3 |
| 11 (CH2) | 16.3 |
| 12 (CH2) | 25.4 |
| 13 (C) | 29 |
| 14 (C) | 37.1 |
| 15 (CH2) | 26.3 |
| 16 (CH2) | 27.6 |
| 17 (CH) | 44.7 |
| 18 (CH2) | 13.6 |
| 19 (CH3) | 15.7 |
| 20 (CH) | 48.8 |
| 21 (CH) | 105.2 |
| 22 (CH2) | 31.9 |
| 23 (CH) | 77.9 |
| 24 (CH) | 76.9 |
| 25 (C) | 77.1 |
| 26 (CH3) | 20 |
| 27 (CH3) | 22.4 |
| 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) | 54.9 |
| 25a (CH3) | 49.3 |
