Spektraris NMR
Smithiandiol (celsiogenin-B)
Common Name: Smithiandiol (celsiogenin-B)
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O3/c1-25(2)13-15-30(19-32)16-14-28(5)20(21(30)17-25)7-8-23-26(3)11-10-24(33)27(4,18-31)22(26)9-12-29(23,28)6/h7-8,22-24,31-33H,9-19H2,1-6H3/t22-,23-,24+,26+,27+,28-,29-,30-/m1/s1
InChIKey: InChIKey=WUQZOBFEESMPQH-PNKPOSSXSA-N
Formula: C30H48O3
Molecular Weight: 456.701448
Exact Mass: 456.360345
NMR Solvent: M+C
MHz:
Calibration:
NMR references: 13C - Tschesche R., Sepulveda S., Braun T.M. Chem Ber (1980) 113, 1754
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 38.2 |
| 2 (CH2) | 24.4 |
| 3 (CH) | 75.6 |
| 4 (C) | 42.4 |
| 5 (CH) | 49.3 |
| 6 (CH2) | 18.6 |
| 7 (CH2) | 32.3 |
| 8 (C) | 40 |
| 9 (CH) | 54.6 |
| 10 (C) | 36.8 |
| 11 (CH) | 126.4 |
| 12 (CH) | 125.8 |
| 13 (C) | 136.8 |
| 14 (C) | 40.5 |
| 15 (CH2) | 32.3 |
| 16 (CH2) | 26.3 |
| 17 (C) | 42.6 |
| 18 (C) | 135.1 |
| 19 (CH2) | 38.5 |
| 20 (C) | 33.1 |
| 21 (CH2) | 35.3 |
| 22 (CH2) | 29.2 |
| 23 (CH2) | 63.6 |
| 24 (CH3) | 11.4 |
| 25 (CH3) | 18.5 |
| 26 (CH3) | 20.6 |
| 27 (CH3) | 16.8 |
| 28 (CH2) | 70 |
| 29 (CH3) | 32.5 |
| 30 (CH3) | 24.6 |
