Spektraris NMR
(8R,9S,22R)-3-Ethoxy-3-oxo-9,19-cyclo-3,4-secolanosta-4(28),6,24-trien-26-oic Acid 22,26-Lactone
Common Name: (8R,9S,22R)-3-Ethoxy-3-oxo-9,19-cyclo-3,4-secolanosta-4(28),6,24-trien-26-oic Acid 22,26-Lactone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H46O4/c1-8-35-27(33)14-16-31-19-32(31)18-17-29(6)24(22(5)25-11-9-21(4)28(34)36-25)13-15-30(29,7)26(32)12-10-23(31)20(2)3/h9-10,12,22-26H,2,8,11,13-19H2,1,3-7H3/t22-,23-,24+,25+,26-,29+,30-,31+,32-/m0/s1
InChIKey: InChIKey=NJHOZBBYXZBYRO-LUBKDVBFSA-N
Formula: C32H46O4
Molecular Weight: 494.706443
Exact Mass: 494.33961
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Wang, W., Liu, J.Z., Ma, X.C., Yang, M., Wang, W.X., Xu, Z.R., Liu, P., Guo, D.A. Helv Chim Acta (2006) 89, 1888-93
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 28.18 |
| 2 (CH2) | 30.44 |
| 3 (C) | 173.4 |
| 4 (C) | 147.94 |
| 5 (CH) | 45.66 |
| 6 (CH) | 127.5 |
| 7 (CH) | 129.85 |
| 8 (CH) | 43.71 |
| 9 (C) | 20.55 |
| 10 (C) | 28.72 |
| 11 (CH2) | 25.73 |
| 12 (CH2) | 32.95 |
| 13 (C) | 45.45 |
| 14 (C) | 49.46 |
| 15 (CH2) | 32.72 |
| 16 (CH2) | 26.44 |
| 17 (CH) | 46.5 |
| 18 (CH3) | 13.91 |
| 19 (CH2) | 19.59 |
| 20 (CH) | 38.85 |
| 21 (CH3) | 13.18 |
| 22 (CH) | 80.24 |
| 23 (CH2) | 23.12 |
| 24 (CH) | 139.13 |
| 25 (C) | 127.94 |
| 26 (C) | 166.3 |
| 27 (CH3) | 16.69 |
| 28 (CH2) | 112.36 |
| 29 (CH3) | 19.38 |
| 30 (CH3) | 16.8 |
| 3a (CH2) | 60.05 |
| 3b (CH3) | 13.91 |
