Spektraris NMR
Methyl (2α,3β)-2,3,23-triacetoxyurs-12-en-28-oate
Common Name: Methyl (2α,3β)-2,3,23-triacetoxyurs-12-en-28-oate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H56O8/c1-21-13-16-37(32(41)42-10)18-17-35(8)26(30(37)22(21)2)11-12-29-33(6)19-27(44-24(4)39)31(45-25(5)40)34(7,20-43-23(3)38)28(33)14-15-36(29,35)9/h11,21-22,27-31H,12-20H2,1-10H3/t21-,22+,27-,28-,29-,30+,31-,33+,34+,35-,36-,37+/m1/s1
InChIKey: InChIKey=RBROFYWGBCTLGA-PCAOXRAQSA-N
Formula: C37H56O8
Molecular Weight: 628.83715
Exact Mass: 628.397519
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Goulart, M.O.F., Santana, A.E.G., Alves, R.J., Desouza, J.D., Maia, J.G.S., Deoliveira, G.G., Deoliveira, A.B. Phytochemistry (1994) 37, 1139-42
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) | 38.8 |
| 2 (CH) | 67.8 |
| 3 (CH) | 77.2 |
| 4 (C) | 41 |
| 5 (CH) | 42 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 32.3 |
| 8 (C) | 39.4 |
| 9 (CH) | 47.7 |
| 10 (C) | 38.4 |
| 11 (CH2) | 23.2 |
| 12 (CH) | 125 |
| 13 (C) | 138.3 |
| 14 (C) | 42.1 |
| 15 (CH2) | 27.9 |
| 16 (CH2) | 24.1 |
| 17 (C) | 48.1 |
| 18 (CH) | 52 |
| 19 (CH) | 39 |
| 20 (CH) | 39 |
| 21 (CH2) | 30.6 |
| 22 (CH2) | 36.6 |
| 23 (CH2) | 71.8 |
| 24 (CH3) | 17.2 |
| 25 (CH3) | 16.5 |
| 26 (CH3) | 16.9 |
| 27 (CH3) | 23.7 |
| 28 (C) | 178 |
| 29 (CH3) | 16.9 |
| 30 (CH3) | 21.2 |
| 2a (C) | 171.4 |
| 2b (CH3) | 21 |
| 3a (C) | 170.4 |
| 3b (CH3) | 20.9 |
| 23a (C) | 170.1 |
| 23b (CH3) | 21 |
| 28a (CH3) | 51.5 |
