Spektraris NMR
ursangilic acid
Common Name: ursangilic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H56O6/c1-10-22(3)30(38)43-28-20-23(4)24(5)29-25-12-13-27-34(9,33(25,8)16-18-36(28,29)31(39)40)15-14-26-32(6,7)37(41-11-2)19-17-35(26,27)21-42-37/h10,12,23-24,26-29H,11,13-21H2,1-9H3,(H,39,40)/b22-10+/t23-,24+,26+,27+,28-,29+,33-,34-,35-,36-,37-/m1/s1
InChIKey: InChIKey=PYAIEKYBXOLIIX-MNCZCIIKSA-N
Formula: C37H56O6
Molecular Weight: 596.83834
Exact Mass: 596.40769
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Begum, S., Wahab, A., Siddiqui, B.S. Helv Chim Acta (2002) 85, 2335-41
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 35 |
| 2 (CH2) | 27.7 |
| 3 (C) | 100.4 |
| 4 (C) | 38.5 |
| 5 (CH) | 50.9 |
| 6 (CH2) | 19.6 |
| 7 (CH2) | 31.4 |
| 8 (C) | 40.7 |
| 9 (CH) | 41.9 |
| 10 (C) | 34.6 |
| 11 (CH2) | 23.4 |
| 12 (CH) | 126 |
| 13 (C) | 137.2 |
| 14 (C) | 42.1 |
| 15 (CH2) | 29.7 |
| 16 (CH2) | 24.2 |
| 17 (C) | 51.5 |
| 18 (CH) | 49.3 |
| 19 (CH) | 39.2 |
| 20 (CH) | 38.7 |
| 21 (CH2) | 34.7 |
| 22 (CH) | 75.8 |
| 23 (CH3) | 27.3 |
| 24 (CH3) | 16.9 |
| 25 (CH2) | 67.8 |
| 26 (CH3) | 18.4 |
| 27 (CH3) | 23.1 |
| 28 (C) | 180.1 |
| 29 (CH3) | 17.7 |
| 30 (CH3) | 21 |
| 3a (CH2) | 64.8 |
| 3b (CH3) | 15.6 |
| 22a (C) | 166.4 |
| 22b (C) | 128 |
| 22c (CH) | 138.6 |
| 22d (CH3) | 15.8 |
| 22e (CH3) | 20.4 |
