Spektraris NMR
Barringtogenol-C-21,22-diangelate
Common Name: Barringtogenol-C-21,22-diangelate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H62O7/c1-12-23(3)33(44)46-31-32(47-34(45)24(4)13-2)40(22-41)26(20-35(31,5)6)25-14-15-28-37(9)18-17-29(42)36(7,8)27(37)16-19-38(28,10)39(25,11)21-30(40)43/h12-14,26-32,41-43H,15-22H2,1-11H3/b23-12+,24-13+/t26-,27-,28+,29-,30+,31-,32-,37-,38+,39+,40-/m0/s1
InChIKey: InChIKey=UWVCGANXBDMPOF-LPPDHKRJSA-N
Formula: C40H62O7
Molecular Weight: 654.917597
Exact Mass: 654.449554
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Ahmad V.U., Fatima I., Fatima A. Fitoterapia (1987) 58, 361
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) | 38.6 |
| 2 (CH2) | 27.2 |
| 3 (CH) | 78.9 |
| 4 (C) | 38.8 |
| 5 (CH) | 55.3 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 32.5 |
| 8 (C) | 39.8 |
| 9 (CH) | 49.6 |
| 10 (C) | 36.9 |
| 11 (CH2) | 23.5 |
| 12 (CH) | 124.7 |
| 13 (C) | 140.9 |
| 14 (C) | 41.1 |
| 15 (CH2) | 33.6 |
| 16 (CH) | 69.7 |
| 17 (C) | 47.8 |
| 18 (CH) | 39.4 |
| 19 (CH2) | 46.5 |
| 20 (C) | 35.8 |
| 21 (CH) | 73.3 |
| 22 (CH) | 77.5 |
| 23 (CH3) | 28.1 |
| 24 (CH3) | 15.7 |
| 25 (CH3) | 15.6 |
| 26 (CH3) | 16.8 |
| 27 (CH3) | 27 |
| 28 (CH2) | 63.7 |
| 29 (CH3) | 29.1 |
| 30 (CH3) | 19.6 |
| 21a (C) | 169.2 |
| 21b (C) | 127.8 |
| 21c (CH) | 139.1 |
| 21d (CH3) | 20.4 |
| 21ba (CH3) | 15.6 |
| 22a (C) | 160.6 |
| 22b (C) | 128.1 |
| 22c (CH) | 137.5 |
| 22d (CH3) | 20.6 |
| 22ba (CH3) | 15.6 |
