Esculentic acid[Phytolacca]

Esculentic acid[Phytolacca]

Common Name: Esculentic acid[Phytolacca]

Synonyms: Esculentic acid[Phytolacca]

CAS Registry Number:

InChI: InChI=1S/C30H46O6/c1-25(23(33)34)12-14-30(24(35)36)15-13-28(4)18(19(30)16-25)6-7-21-26(2)10-9-22(32)27(3,17-31)20(26)8-11-29(21,28)5/h6,19-22,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36)/t19-,20+,21+,22-,25-,26-,27-,28+,29+,30-/m0/s1

InChIKey: InChIKey=CLXOLTFMHAXJST-MCJGSMSQSA-N

Formula: C30H46O6

Molecular Weight: 502.683781

Exact Mass: 502.329439

NMR Solvent: C5D5N

MHz:

Calibration:

NMR references: 13C - Kang S. S., Woo W. S. Planta Med (1987) 53, 338

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) 39
2 (CH2) 27.7
3 (CH) 74
4 (C) 43
5 (CH) 49.1
6 (CH2) 18.8
7 (CH2) 33.2
8 (C) 40
9 (CH) 48.4
10 (C) 37.4
11 (CH2) 24
12 (CH) 123.4
13 (C) 144.6
14 (C) 42.3
15 (CH2) 28.6
16 (CH2) 24
17 (C) 46.4
18 (CH) 43.5
19 (CH2) 43
20 (C) 44.3
21 (CH2) 31.1
22 (CH2) 34.6
23 (CH2) 68.4
24 (CH3) 13.1
25 (CH3) 16.1
26 (CH3) 17.6
27 (CH3) 26.3
28 (C) 179.8
29 (CH3) 28.6
30 (C) 177.3