Spektraris NMR
3-O-Acetyl-dehydropachymic acid
Common Name: 3-O-Acetyl-dehydropachymic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H50O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h12,14,19,22,25-28,35H,3,10-11,13,15-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1
InChIKey: InChIKey=RWIALJIVPUCERT-DRCQUEPLSA-N
Formula: C33H50O5
Molecular Weight: 526.748347
Exact Mass: 526.365825
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Tai, T., Shingu, T., Kikuchi, T., Tezuka, Y., Akahori, A. Phytochemistry (1995) 40, 225-31
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lanostanes; 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) | 35.6 |
| 2 (CH2) | 24.5 |
| 3 (CH) | 80.6 |
| 4 (C) | 37.8 |
| 5 (CH) | 49.6 |
| 6 (CH2) | 23.1 |
| 7 (CH) | 120.7 |
| 8 (C) | 142.7 |
| 9 (C) | 145.7 |
| 10 (C) | 37.6 |
| 11 (CH) | 117 |
| 12 (CH2) | 36.2 |
| 13 (C) | 45 |
| 14 (C) | 49.4 |
| 15 (CH2) | 44.4 |
| 16 (CH) | 76.4 |
| 17 (CH) | 57.6 |
| 18 (CH3) | 17.6 |
| 19 (CH3) | 22.8 |
| 20 (CH) | 48.5 |
| 21 (C) | 178.5 |
| 22 (CH2) | 31.4 |
| 23 (CH2) | 33.2 |
| 24 (C) | 156 |
| 25 (CH) | 34.1 |
| 26 (CH3) | 22 |
| 27 (CH3) | 21.9 |
| 28 (CH3) | 28.2 |
| 29 (CH3) | 17.1 |
| 30 (CH3) | 26.5 |
| 3a (C) | 170.5 |
| 3b (CH3) | 21.1 |
| 24a (CH2) | 107 |
