3_-phenylacetoxyurs-12-en

3_-phenylacetoxyurs-12-en

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)

Carbon NMR Peaks

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