Spektraris NMR
Skimmiol
Common Name: Skimmiol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H50O4/c1-20(18-33)22-10-13-28(3)16-17-31(6)23(27(22)28)8-9-25-29(4)14-12-26(35)30(5,19-36-21(2)34)24(29)11-15-32(25,31)7/h22-25,27,33H,1,8-19H2,2-7H3/t22-,23+,24+,25+,27+,28+,29-,30-,31+,32+/m0/s1
InChIKey: InChIKey=PGISTDGTJPNBMW-VATBJYKKSA-N
Formula: C32H50O4
Molecular Weight: 498.738206
Exact Mass: 498.37091
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Razdan T.K., Harkar S., Qadri B., Qurishi M.A., Khuroo M.A. Phytochemistry (1988) 27, 1890
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) | 38.3 |
| 2 (CH2) | 33.3 |
| 3 (C) | 218.1 |
| 4 (C) | 48.3 |
| 5 (CH) | 49.9 |
| 6 (CH2) | 19.5 |
| 7 (CH2) | 33.7 |
| 8 (C) | 41.1 |
| 9 (CH) | 50.1 |
| 10 (C) | 36.7 |
| 11 (CH2) | 22.6 |
| 12 (CH2) | 28.7 |
| 13 (CH) | 37.5 |
| 14 (C) | 43.6 |
| 15 (CH2) | 27.6 |
| 16 (CH2) | 35.3 |
| 17 (C) | 44.5 |
| 18 (CH) | 46.4 |
| 19 (CH) | 51.1 |
| 20 (C) | 158.7 |
| 21 (CH2) | 28 |
| 22 (CH2) | 39.9 |
| 23 (CH2) | 65.9 |
| 24 (CH3) | 17.1 |
| 25 (CH3) | 16.3 |
| 26 (CH3) | 17.8 |
| 27 (CH3) | 14.7 |
| 28 (CH3) | 19.1 |
| 29 (CH2) | 109.8 |
| 30 (CH2) | 118.6 |
| 23a (C) | 172.5 |
| 23b (CH3) | 21.3 |
