Spektraris NMR
Rotundiogenin A
Common Name: Rotundiogenin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h9,13,19-23,31-32H,8,10-12,14-18H2,1-7H3/t19-,20+,21+,22-,23+,26-,27+,28-,29+,30-/m0/s1
InChIKey: InChIKey=IUXCCCANLLMMGX-DNSXXVLGSA-N
Formula: C30H48O3
Molecular Weight: 456.701448
Exact Mass: 456.360345
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Kobayashi Y., Takeda T., Ogihara Y. Chem Pharm Bull (1981) 29, 2222
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) | 38.8 |
| 2 (CH2) | 28 |
| 3 (CH) | 78 |
| 4 (C) | 39.5 |
| 5 (CH) | 55.3 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 31.3 |
| 8 (C) | 41.9 |
| 9 (CH) | 52.9 |
| 10 (C) | 36.8 |
| 11 (CH) | 131.9 |
| 12 (CH) | 131.9 |
| 13 (C) | 84.9 |
| 14 (C) | 43.6 |
| 15 (CH2) | 36.8 |
| 16 (CH) | 77.1 |
| 17 (C) | 45.4 |
| 18 (CH) | 51.4 |
| 19 (CH2) | 38.5 |
| 20 (C) | 31.9 |
| 21 (CH2) | 36.8 |
| 22 (CH2) | 31.9 |
| 23 (CH3) | 28.4 |
| 24 (CH3) | 15.9 |
| 25 (CH3) | 18.2 |
| 26 (CH3) | 19.5 |
| 27 (CH3) | 18.2 |
| 28 (CH2) | 77.8 |
| 29 (CH3) | 33.8 |
| 30 (CH3) | 24.4 |
