Spektraris NMR
Messagenic acid I
Common Name: Messagenic acid I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H46O5/c1-25(2)20-9-12-28(5)21(26(20,3)11-10-22(25)32)7-6-18-23-17(19(31)16-30)8-13-29(23,24(33)34)15-14-27(18,28)4/h17-18,20-23,30,32H,6-16H2,1-5H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,26-,27+,28+,29-/m0/s1
InChIKey: InChIKey=BCVWUUFCQPIQEW-QJTZDRMNSA-N
Formula: C29H46O5
Molecular Weight: 474.67364
Exact Mass: 474.334525
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Macias, F.A., Simonet, A.M., Galindo, J.C.G., Pacheco, P.C., Sanchez, J.A. Phytochemistry (1998) 49, 709-17
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 38.7 |
| 2 (CH2) | 27.4 |
| 3 (CH) | 78.9 |
| 4 (C) | 38.9 |
| 5 (CH) | 55.3 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 34.2 |
| 8 (C) | 40.6 |
| 9 (CH) | 50.4 |
| 10 (C) | 37.2 |
| 11 (CH2) | 20.8 |
| 12 (CH2) | 28.9 |
| 13 (CH) | 37.4 |
| 14 (C) | 42.3 |
| 15 (CH2) | 29.7 |
| 16 (CH2) | 31.3 |
| 17 (C) | 56 |
| 18 (CH) | 49.7 |
| 19 (CH) | 46.5 |
| 20 (C) | 213.1 |
| 21 (CH2) | 27.4 |
| 22 (CH2) | 36.8 |
| 23 (CH3) | 28 |
| 24 (CH3) | 15.4 |
| 25 (CH3) | 16.1 |
| 26 (CH3) | 15.9 |
| 27 (CH3) | 14.7 |
| 28 (C) | 179.4 |
| 29 (CH2) | 68.1 |
