Ifflaionic acid

Ifflaionic acid

Common Name: Ifflaionic acid

Synonyms: 3-Oxo-urs-12-en-30-oic acid; Urs-12-en-3-on-30-oic acid

CAS Registry Number: 6805-19-2

InChI: InChI=1S/C30H46O3/c1-18-19(25(32)33)10-13-27(4)16-17-29(6)20(24(18)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22?,24?,27+,28-,29+,30+/m0/s1

InChIKey: InChIKey=DQOFFNPCGATPDE-PTGACVRMSA-N

Formula: C30H46O3

Molecular Weight: 454.68444

Exact Mass: 454.344695

NMR Solvent: CDCl3

MHz: 400 (1H); 100 (13C)

Calibration: TMS

NMR references: 1H, 13C - Nakano K., Oose Y., Masuda Y., Kamada H., Takaishi Y. (1997) A diterpenoid and triterpenes from tissue cultures of Tripterygium wilfordii. Phytochemistry 45, 293-296.

Species: Tripterygium wilfordii - Nakano K., Oose Y., Masuda Y., Kamada H., Takaishi Y. (1997) A diterpenoid and triterpenes from tissue cultures of Tripterygium wilfordii. Phytochemistry 45, 293-296

Notes: Poorly annotated 1H NMR signal peaks.

Proton NMR Peaks

Position PPM Peak Type J (Hz)
12 5.17 s
CH3 (position unknown) 0.8 d 5.86
CH3 (position unknown) 0.83 s
CH3 (position unknown) 1.06 s
CH3 (position unknown) 1.08 s
CH3 (position unknown) 1.1 s
CH3 (position unknown) 1.12 s

Carbon NMR Peaks

Position PPM
1 39.5
2 34.2
3 217.7
4 47.7
5 55.3
6 19.6
7 32.4
8 40
9 46.9
10 36.6
11 23.5
12 124.7
13 138.7
14 42.1
15 25.6
16 27.9
17 33.6
18 58
19 34.4
20 53.1
21 26.4
22 40.6
23 26.5
24 21.5
25 15.4
26 16.7
27 23.4
28 28.4
29 182
30 18.7