Spektraris NMR
12b,16b-dihydroxy-22-acetoxy-24-methyl-24-oxoscalaran-25-oxo methyl ester
Common Name: 12b,16b-dihydroxy-22-acetoxy-24-methyl-24-oxoscalaran-25-oxo methyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H46O7/c1-16(30)23-18(32)13-20-27(5)12-9-19-26(3,4)10-8-11-29(19,15-36-17(2)31)21(27)14-22(33)28(20,6)24(23)25(34)35-7/h18-24,32-33H,8-15H2,1-7H3/t18-,19-,20-,21-,22+,23+,24+,27-,28+,29+/m0/s1
InChIKey: InChIKey=PNMYVDJQDWYLAO-VXNBKGRASA-N
Formula: C29H46O7
Molecular Weight: 506.67245
Exact Mass: 506.324354
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) | 34.8 |
| 2 (CH2) | 18.4 |
| 3 (CH2) | 41.5 |
| 4 (C) | 33.5 |
| 5 (CH) | 56.9 |
| 6 (CH2) | 18.1 |
| 7 (CH2) | 41.9 |
| 8 (C) | 37.6 |
| 9 (CH) | 58.4 |
| 10 (C) | 41.9 |
| 11 (CH2) | 32.9 |
| 12 (CH) | 79.2 |
| 13 (C) | 44.1 |
| 14 (CH) | 55.2 |
| 15 (CH2) | 29.7 |
| 16 (CH) | 73.4 |
| 17 (CH) | 55.7 |
| 18 (CH) | 55.7 |
| 19 (CH3) | 33.7 |
| 20 (CH3) | 21.8 |
| 21 (CH3) | 16.5 |
| 22 (CH2) | 64.5 |
| 23 (CH3) | 10.2 |
| 24 (C) | 212 |
| 25 (C) | 174 |
| 22a (C) | 171 |
| 22b (CH3) | 21.2 |
| 24a (CH3) | 33.5 |
| 25a (CH3) | 51.9 |
