Spektraris NMR
Pulsatillic acid
Common Name: Pulsatillic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H46O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-22,24,31H,1,7-17H2,2-6H3,(H,33,34)/t19-,20?,21+,22+,24+,26-,27-,28+,29+,30-/m0/s1
InChIKey: InChIKey=FRBHXYYJMYBCSK-MDDXVVQJSA-N
Formula: C30H46O4
Molecular Weight: 470.684971
Exact Mass: 470.33961
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Ye, W.C., Ji, N.N., Zhao, S.X., Liu, J.H., Ye, T., McKervey, M.A., Stevenson, P. Phytochemistry (1996) 42, 799-802
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) | 38.4 |
| 2 (CH2) | 36.2 |
| 3 (C) | 217.2 |
| 4 (C) | 47 |
| 5 (CH) | 49.6 |
| 6 (CH2) | 19.9 |
| 7 (CH2) | 33.5 |
| 8 (C) | 40.8 |
| 9 (CH) | 52.4 |
| 10 (C) | 36.6 |
| 11 (CH2) | 21.7 |
| 12 (CH2) | 26 |
| 13 (CH) | 38.6 |
| 14 (C) | 42.7 |
| 15 (CH2) | 31.1 |
| 16 (CH2) | 32.6 |
| 17 (C) | 56.4 |
| 18 (CH) | 47.5 |
| 19 (CH) | 49.6 |
| 20 (C) | 151.1 |
| 21 (CH2) | 30 |
| 22 (CH2) | 37.3 |
| 23 (CH2) | 68 |
| 24 (CH3) | 17.2 |
| 25 (CH3) | 16 |
| 26 (CH3) | 15.9 |
| 27 (CH3) | 14.6 |
| 28 (C) | 178.6 |
| 29 (CH2) | 109.6 |
| 30 (CH3) | 19.3 |
