Spektraris NMR
Myriaboric acid dimethyl ester (Iexgenin-A)
Common Name: Myriaboric acid dimethyl ester (Iexgenin-A)
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H50O6/c1-19-11-16-32(26(35)38-8)18-17-28(3)20(24(32)31(19,6)36)9-10-21-27(2)14-13-23(33)30(5,25(34)37-7)22(27)12-15-29(21,28)4/h9,19,21-24,33,36H,10-18H2,1-8H3/t19-,21-,22-,23+,24?,27-,28-,29-,30-,31-,32+/m1/s1
InChIKey: InChIKey=MSAQECIRAZTISI-KIYVRAPNSA-N
Formula: C32H50O6
Molecular Weight: 530.737016
Exact Mass: 530.360739
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ngounou F.N., Lontsi D., Sondengam B.L. Phytochemistry (1988) 27, 2287-9
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 41.3 |
| 2 (CH2) | 27.5 |
| 3 (CH) | 73.2 |
| 4 (C) | 48.1 |
| 5 (CH) | 53.1 |
| 6 (CH2) | 20.9 |
| 7 (CH2) | 33.3 |
| 8 (C) | 41.3 |
| 9 (CH) | 47.1 |
| 10 (C) | 41.5 |
| 11 (CH2) | 25.1 |
| 12 (CH) | 129.1 |
| 13 (C) | 138.6 |
| 14 (C) | 41.3 |
| 15 (CH2) | 28.6 |
| 16 (CH2) | 25.5 |
| 17 (C) | 48.5 |
| 18 (CH) | 53.7 |
| 19 (C) | 77.6 |
| 20 (CH) | 41.1 |
| 21 (CH2) | 25.7 |
| 22 (CH2) | 37.4 |
| 23 (CH3) | 25.5 |
| 24 (C) | 177 |
| 25 (CH3) | 15.7 |
| 26 (CH3) | 17.3 |
| 27 (CH3) | 26.1 |
| 28 (C) | 178.2 |
| 29 (CH3) | 27.4 |
| 30 (CH3) | 16.1 |
| 24a (CH3) | 51.5 |
| 28a (CH3) | 52.1 |
