Pyracrenic acid

Pyracrenic acid

Common Name: Pyracrenic acid

Synonyms: Pyracrenic acid

CAS Registry Number:

InChI: InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9+/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1

InChIKey: InChIKey=MNUNUJQYFJZRHQ-VZLLCJDWSA-N

Formula: C39H54O6

Molecular Weight: 618.84393

Exact Mass: 618.392039

NMR Solvent: CD3COCD3

MHz:

Calibration:

NMR references: 13C - Pan, H.F., Lundgren, L.N., Andersson, R. Phytochemistry (1994) 37, 795-9

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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
2 (CH2) 24.6
3 (CH) 80.9
4 (C) 38.7
5 (CH) 56.2
6 (CH2) 19
7 (CH2) 35.1
8 (C) 41.6
9 (CH) 51.3
10 (C) 37.6
11 (CH2) 21.8
12 (CH2) 26.4
13 (CH) 39
14 (C) 43.3
15 (CH2) 30.5
16 (CH2) 32.9
17 (C) 56.8
18 (CH) 50
19 (CH) 48
20 (C) 151.7
21 (CH2) 31.4
22 (CH2) 37.9
23 (CH3) 28.4
24 (CH3) 16.6
25 (CH3) 17.1
26 (CH3) 16.6
27 (CH3) 15
28 (C) 177.8
29 (CH2) 109.9
30 (CH3) 19.5
3a (C) 167.2
3b (CH) 115.9
3c (CH) 145.4
3d (C) 127.4
3e (CH) 115.2
3f (C) 146.6
3g (C) 149.2
3h (CH) 116.4
3i (CH) 122.3