Spektraris NMR
Emarginellic acid
Common Name: Emarginellic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O5/c1-17(24(33)34)30(35)13-10-19-18-8-9-22-26(4)16-20(31)23(32)25(2,3)21(26)11-12-29(22,7)27(18,5)14-15-28(19,30)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17?,19-,20+,21+,22-,23+,26+,27-,28-,29-,30-/m1/s1
InChIKey: InChIKey=JWQDJXFGFNQZNP-AOHQENRJSA-N
Formula: C30H48O5
Molecular Weight: 488.700258
Exact Mass: 488.350175
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ahmed, B., Al-Howiriny, T.A., Mossa, J.S. Phytochemistry (2006) 67, 956-64
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) | 43.8 |
| 2 (CH) | 68.1 |
| 3 (CH) | 71.2 |
| 4 (C) | 37.4 |
| 5 (CH) | 52.8 |
| 6 (CH2) | 28.4 |
| 7 (CH2) | 32.5 |
| 8 (C) | 39.3 |
| 9 (CH) | 47.1 |
| 10 (C) | 47.7 |
| 11 (CH2) | 25.3 |
| 12 (CH) | 128.8 |
| 13 (C) | 138 |
| 14 (C) | 42.1 |
| 15 (CH2) | 37.4 |
| 16 (CH2) | 25.9 |
| 17 (C) | 39.9 |
| 18 (CH) | 54.8 |
| 19 (CH2) | 17.6 |
| 20 (CH2) | 23.7 |
| 21 (C) | 73 |
| 22 (CH) | 41 |
| 23 (CH3) | 28.4 |
| 24 (CH3) | 16.9 |
| 25 (CH3) | 16.1 |
| 26 (CH3) | 17.6 |
| 27 (CH3) | 24.9 |
| 28 (CH3) | 27.4 |
| 29 (C) | 183.3 |
| 30 (CH3) | 16.3 |
