Spektraris NMR
Theasapogenol B
Common Name: Theasapogenol B
Synonyms: Theasapogenol B
CAS Registry Number:
InChI: InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
InChIKey: InChIKey=AYDKOFQQBHRXEW-AAUPIIFFSA-N
Formula: C30H50O5
Molecular Weight: 490.716139
Exact Mass: 490.365825
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Dellagreca, M., Fiorentino, A., Monaco, P., Previtera, L. Phytochemistry (1994) 35, 201-4
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) | 39.3 |
| 2 (CH2) | 28.2 |
| 3 (CH) | 78.1 |
| 4 (C) | 39.2 |
| 5 (CH) | 55.6 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 33.2 |
| 8 (C) | 40.8 |
| 9 (CH) | 47.4 |
| 10 (C) | 37.5 |
| 11 (CH2) | 23.9 |
| 12 (CH) | 122.9 |
| 13 (C) | 144.1 |
| 14 (C) | 47.1 |
| 15 (CH2) | 34.4 |
| 16 (CH) | 67.7 |
| 17 (C) | 47.4 |
| 18 (CH) | 41.5 |
| 19 (CH2) | 48 |
| 20 (C) | 36.3 |
| 21 (CH) | 78.5 |
| 22 (CH) | 77.2 |
| 23 (CH3) | 28.7 |
| 24 (CH3) | 16.6 |
| 25 (CH3) | 15.9 |
| 26 (CH3) | 17.2 |
| 27 (CH3) | 27.2 |
| 28 (CH2) | 68.2 |
| 29 (CH3) | 30.5 |
| 30 (CH3) | 19.5 |
