Spektraris NMR
Myrrhanone A acetate
Common Name: Myrrhanone A acetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H52O4/c1-23(14-10-16-25(3)22-36-26(4)33)12-9-13-24(2)15-11-17-28-31(7)20-19-29(34)30(5,6)27(31)18-21-32(28,8)35/h12,15-16,27-28,35H,9-11,13-14,17-22H2,1-8H3/b23-12+,24-15+,25-16+/t27-,28+,31-,32+/m0/s1
InChIKey: InChIKey=OBKZAFXRFQZLMV-RUMLGXMESA-N
Formula: C32H52O4
Molecular Weight: 500.754088
Exact Mass: 500.38656
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Matsuda, H., Morikawa, T., Ando, S., Oominami, H., Murakami, T., Kimura, I., Yoshikawa, M. Bioorg Med Chem (2004) 12, 3037-46
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Polypodanes; 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) | 38.4 |
| 2 (CH2) | 26.4 |
| 3 (C) | 216.6 |
| 4 (C) | 47.5 |
| 5 (CH) | 55.2 |
| 6 (CH2) | 21.5 |
| 7 (CH2) | 43.9 |
| 8 (C) | 73.6 |
| 9 (CH) | 60.4 |
| 10 (C) | 38.6 |
| 11 (CH2) | 25.8 |
| 12 (CH2) | 31.2 |
| 13 (CH) | 124.6 |
| 14 (C) | 135.3 |
| 15 (CH2) | 39.7 |
| 16 (CH2) | 26.6 |
| 17 (CH) | 124.5 |
| 18 (C) | 134.3 |
| 19 (CH2) | 39.1 |
| 20 (CH2) | 26.1 |
| 21 (CH) | 129.8 |
| 22 (C) | 130.4 |
| 23 (CH3) | 26.4 |
| 24 (CH3) | 21.4 |
| 25 (CH3) | 14.9 |
| 26 (CH3) | 23.7 |
| 27 (CH3) | 16.3 |
| 28 (CH3) | 16.1 |
| 29 (CH3) | 14.1 |
| 30 (CH2) | 70.4 |
| 30a (C) | 170.9 |
| 30b (CH3) | 21.1 |
