12b,16b,22-trihydroxy-24-methyl-24-oxoscalaran-25-oic acid

12b,16b,22-trihydroxy-24-methyl-24-oxoscalaran-25-oic acid

Common Name: 12b,16b,22-trihydroxy-24-methyl-24-oxoscalaran-25-oic acid

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C26H42O6/c1-14(28)20-15(29)11-17-24(4)10-7-16-23(2,3)8-6-9-26(16,13-27)18(24)12-19(30)25(17,5)21(20)22(31)32/h15-21,27,29-30H,6-13H2,1-5H3,(H,31,32)/t15-,16-,17-,18-,19+,20+,21+,24-,25+,26+/m0/s1

InChIKey: InChIKey=BJEROVNCTOPFLX-KRCADPEKSA-N

Formula: C26H42O6

Molecular Weight: 450.609075

Exact Mass: 450.298139

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Chill, L., Rudi, A., Aknin, M., Loya, S., Hizi, A., Kashman, Y. Tetrahedron (2004) 60, 10619-26

Species:

Notes: Family : Terpenoids, Type : Sesterterpenoids, Group : Scalaranes; 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) 34.1
2 (CH2) 18.2
3 (CH2) 41.6
4 (C) 33.5
5 (CH) 56.7
6 (CH2) 17.8
7 (CH2) 41.8
8 (C) 37.4
9 (CH) 58.5
10 (C) 42
11 (CH2) 29.7
12 (CH) 79.1
13 (C) 43.8
14 (CH) 55.7
15 (CH2) 29.7
16 (CH) 72.7
17 (CH) 55.4
18 (CH) 55.6
19 (CH3) 33.6
20 (CH3) 21.6
21 (CH3) 16.1
22 (CH2) 61.7
23 (CH3) 9.7
24 (C) 215.1
25 (C) 174.8
24a (CH3) 33.5