Common Name: 3_-phenylacetoxyurs-12-en
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H56O2/c1-25-16-19-35(5)22-23-37(7)28(33(35)26(25)2)14-15-30-36(6)20-18-31(34(3,4)29(36)17-21-38(30,37)8)40-32(39)24-27-12-10-9-11-13-27/h9-14,25-26,29-31,33H,15-24H2,1-8H3/t25-,26+,29+,30-,31+,33+,35-,36+,37-,38-/m1/s1
InChIKey: InChIKey=GJPKTQOFZAVPOY-MCEUYYPSSA-N
Formula: C38H56O2
Molecular Weight: 544.851456
Exact Mass: 544.428031
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Lima, M.D., Braga, P.A.D., Macedo, M.L., da Silva, M., Ferreira, A.G., Fernandes, J.B., Vieira, P.C. J Braz Chem Soc (2004) 15, 385-94
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)
Position | PPM |
---|---|
1 (CH2) | 38.5 |
2 (CH2) | 27.9 |
3 (CH) | 81.4 |
4 (C) | 37.8 |
5 (CH) | 55.3 |
6 (CH2) | 18.2 |
7 (CH2) | 32.5 |
8 (C) | 40.1 |
9 (CH) | 47.7 |
10 (C) | 36.8 |
11 (CH2) | 23.4 |
12 (CH) | 124.4 |
13 (C) | 139.7 |
14 (C) | 42.1 |
15 (CH2) | 27.9 |
16 (CH2) | 26.6 |
17 (C) | 32.9 |
18 (CH) | 59.1 |
19 (CH) | 39.7 |
20 (CH) | 39.6 |
21 (CH2) | 31.3 |
22 (CH2) | 41.6 |
23 (CH3) | 28.1 |
24 (CH3) | 15.7 |
25 (CH3) | 16.8 |
26 (CH3) | 16.9 |
27 (CH3) | 23.3 |
28 (CH3) | 28.8 |
29 (CH3) | 17.5 |
30 (CH3) | 21.4 |
3a (C) | 171.3 |
3b (CH2) | 42.1 |
3c (C) | 134.5 |
3d (CH) | 129.3 |
3e (CH) | 128.5 |
3f (CH) | 126.9 |
3g (CH) | 128.5 |
3h (CH) | 129.3 |