Spektraris NMR
Rotundic acid
Common Name: Rotundic acid
Synonyms: Rotundic acid
CAS Registry Number:
InChI: InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1
InChIKey: InChIKey=YLHQFGOOMKJFLP-LTFXOGOQSA-N
Formula: C30H48O5
Molecular Weight: 488.700258
Exact Mass: 488.350175
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Fang, S.Y., He, Z.S., Fan, G.J. J Nat Prod (1996) 59, 304-7
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) | 38.9 |
| 2 (CH2) | 27.7 |
| 3 (CH) | 73.7 |
| 4 (C) | 42.9 |
| 5 (CH) | 48.8 |
| 6 (CH2) | 18.9 |
| 7 (CH2) | 33.4 |
| 8 (C) | 40.4 |
| 9 (CH) | 47.9 |
| 10 (C) | 37.3 |
| 11 (CH2) | 24.1 |
| 12 (CH) | 128.1 |
| 13 (C) | 140 |
| 14 (C) | 42.2 |
| 15 (CH2) | 29.4 |
| 16 (CH2) | 26.5 |
| 17 (C) | 48.3 |
| 18 (CH) | 54.7 |
| 19 (C) | 72.7 |
| 20 (CH) | 42.4 |
| 21 (CH2) | 27 |
| 22 (CH2) | 38.5 |
| 23 (CH2) | 68.2 |
| 24 (CH3) | 13.1 |
| 25 (CH3) | 17.3 |
| 26 (CH3) | 16.8 |
| 27 (CH3) | 24.9 |
| 28 (C) | 180.7 |
| 29 (CH3) | 27.2 |
| 30 (CH3) | 16 |
