Spektraris NMR
Mollugogenol-a Triacetate
Common Name: Mollugogenol-a Triacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H58O7/c1-20(37)41-24-18-35(10)26(33(8)16-14-23(29(24)33)32(6,7)40)12-13-27-34(9)17-15-28(43-22(3)39)31(4,5)30(34)25(42-21(2)38)19-36(27,35)11/h23-30,40H,12-19H2,1-11H3/t23-,24+,25+,26-,27-,28+,29-,30+,33-,34-,35-,36-/m1/s1
InChIKey: InChIKey=HPUSSJVRIQGMKO-WGSFXZAASA-N
Formula: C36H58O7
Molecular Weight: 602.842891
Exact Mass: 602.418254
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Patra A., Mitra A.K., Chatterjee T.K., Barua A.K. Org Magn Reson (1981) 17, 148
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Hopanes; 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) | 37.2 |
| 2 (CH2) | 22.6 |
| 3 (CH) | 79.7 |
| 4 (C) | 38.8 |
| 5 (CH) | 57.4 |
| 6 (CH) | 70.2 |
| 7 (CH2) | 39.2 |
| 8 (C) | 42.3 |
| 9 (CH) | 48.7 |
| 10 (C) | 37.1 |
| 11 (CH2) | 20.3 |
| 12 (CH2) | 22.5 |
| 13 (CH) | 47.6 |
| 14 (C) | 43.4 |
| 15 (CH2) | 40.6 |
| 16 (CH) | 73.7 |
| 17 (CH) | 54.2 |
| 18 (C) | 47.7 |
| 19 (CH2) | 39.2 |
| 20 (CH2) | 26.3 |
| 21 (CH) | 51.3 |
| 22 (C) | 71.1 |
| 23 (CH3) | 29.1 |
| 24 (CH3) | 16.2 |
| 25 (CH3) | 15.7 |
| 26 (CH3) | 16.4 |
| 27 (CH3) | 17.1 |
| 28 (CH3) | 17.5 |
| 29 (CH3) | 29.1 |
| 30 (CH3) | 23.3 |
| 3a (C) | 169.5 |
| 3b (CH3) | 20.6 |
| 6a (C) | 176.1 |
| 6b (CH3) | 21.8 |
| 16a (C) | 169.9 |
| 16b (CH3) | 21.4 |
