Wilforic acid E

Wilforic acid E

Common Name: Wilforic acid E

Synonyms: 2-Dehydroxy-2-oxo-orthosphenic acid

CAS Registry Number:

InChI: InChI=1S/C30H46O5/c1-17-22-18(31)15-20-27(4)12-14-29(6)21-16-26(3,23(32)33)10-9-25(21,2)11-13-28(29,5)19(27)7-8-30(17,20)24(34)35-22/h17,19-22,24,34H,7-16H2,1-6H3,(H,32,33)/t17-,19?,20?,21?,22+,24?,25+,26+,27+,28+,29-,30-/m0/s1

InChIKey: InChIKey=GZIZIPPPQDVOCS-PYGCIZLQSA-N

Formula: C30H46O5

Molecular Weight: 486.68324

Exact Mass: 486.334525

NMR Solvent: CDCl3

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

Calibration: TMS

NMR references: Duan, H., Takaishi, Y., Momota, H., Ohmoto, Y., Taki, T., Jia, Y., Li, D. (2000) Triterpenoids from Tripterygium wilfordii. Phytochemistry 53, 805-810.

Species: Tripterygium wilfordii - Duan, H., Takaishi, Y., Momota, H., Ohmoto, Y., Taki, T., Jia, Y., Li, D. (2000) Triterpenoids from Tripterygium wilfordii. Phytochemistry 53, 805-810.

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1-alpha 2.53 dd 16.4, 6.1
1-beta 2.74 dd 16.4, 13.1
4 1.51 q 7.5
6 1.89 br d 14.8
19 2.31 br d 13.7
21 2.15 br d 14.6
22 1.98 dt 14, 3.9
23 1.09 d 7.5
25 1.04 s
26 0.88 s
27 0.95 s
28 1.1 s
30 1.26 s
24' 3.87 d 8.7
24'' 4.36 d 8.7

Carbon NMR Peaks

Position PPM
1 34.2
2 207.4
3 103.1
4 51.2
5 47.5
6 33.3
7 19.1
8 50.3
9 37.8
10 57.2
11 34.1
12 29
13 39.2
14 39
15 29.5
16 36
17 30.1
18 44
19 30.3
20 40.4
21 29.4
22 36.7
23 7.2
24 72.7
25 16.8
26 16.7
27 17.9
28 31.8
29 184.4
30 31.4