Spektraris NMR
Aglinin A methylester
Common Name: Aglinin A methylester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H52O5/c1-20(2)21-12-17-29(7)24(27(21,5)15-14-25(32)35-9)11-10-22-23(13-16-28(22,29)6)30(8)18-19-31(34,36-30)26(3,4)33/h21-24,33-34H,1,10-19H2,2-9H3/t21-,22?,23-,24+,27-,28+,29+,30-,31?/m0/s1
InChIKey: InChIKey=KAKRPQRRBBKOCQ-AUBFLQAGSA-N
Formula: C31H52O5
Molecular Weight: 504.742757
Exact Mass: 504.381475
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Mohamad, K., Sevenet, T., Dumontet, V., Pais, M., Van Tri, M., Hadi, H., Awang, K., Martin, M.T. Phytochemistry (1999) 51, 1031-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Dammaranes; 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) | 34.7 |
| 2 (CH2) | 28.5 |
| 3 (C) | 174.7 |
| 4 (C) | 147.7 |
| 5 (CH) | 50.9 |
| 6 (CH2) | 24.7 |
| 7 (CH2) | 34 |
| 8 (C) | 40.2 |
| 9 (CH) | 41.3 |
| 10 (C) | 39.3 |
| 11 (CH2) | 22.2 |
| 12 (CH2) | 27.4 |
| 13 (CH) | 43.5 |
| 14 (C) | 50.9 |
| 15 (CH2) | 31.7 |
| 16 (CH2) | 26 |
| 17 (CH) | 50.6 |
| 18 (CH3) | 15.5 |
| 19 (CH3) | 20.3 |
| 20 (C) | 88.8 |
| 21 (CH3) | 24.4 |
| 22 (CH2) | 34.7 |
| 23 (CH2) | 31.7 |
| 24 (C) | 108.6 |
| 25 (C) | 74.2 |
| 26 (CH3) | 24.7 |
| 27 (CH3) | 24.2 |
| 28 (CH2) | 113.5 |
| 29 (CH3) | 23.4 |
| 30 (CH3) | 16.5 |
| 3a (CH3) | 51.7 |
