Spektraris NMR
Cladocoran A Methyl Ester
Common Name: Cladocoran A Methyl Ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H44O5/c1-19(2)10-8-14-28(5)15-9-11-24-23(28)13-12-20(3)29(24,6)17-25(34-21(4)30)22(26-18-33-26)16-27(31)32-7/h11,16,20,23,25-26H,1,8-10,12-15,17-18H2,2-7H3/b22-16-/t20-,23+,25-,26?,28+,29+/m1/s1
InChIKey: InChIKey=BULFLYNTUQDTCY-MMCREVDLSA-N
Formula: C29H44O5
Molecular Weight: 472.657759
Exact Mass: 472.318875
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Fontana, A., Ciavatta, M.L., Cimino, G. J Org Chem (1998) 63, 2845-9
Species:
Notes: Family : Terpenoids, Type : Sesterterpenoids, Group : Bicarbocyclics; 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) | 39.8 |
| 2 (CH2) | 21.9 |
| 3 (CH2) | 38.9 |
| 4 (C) | 146.4 |
| 5 (CH2) | 30.2 |
| 6 (CH2) | 23.4 |
| 7 (CH) | 119.6 |
| 8 (C) | 144.2 |
| 9 (CH) | 43.3 |
| 10 (C) | 34.4 |
| 11 (CH2) | 29.1 |
| 12 (CH2) | 31.5 |
| 13 (CH) | 44.9 |
| 14 (C) | 42.9 |
| 15 (CH2) | 37.1 |
| 16 (CH) | 69.3 |
| 17 (C) | 160.8 |
| 18 (CH) | 117.7 |
| 19 (C) | 166.5 |
| 20 (CH2) | 110.2 |
| 21 (CH3) | 22.6 |
| 22 (CH3) | 22.9 |
| 23 (CH3) | 25.9 |
| 24 (CH3) | 16.7 |
| 25 (CH) | 50.2 |
| 16a (C) | 169.9 |
| 16b (CH3) | 20.9 |
| 19a (CH3) | 51.4 |
| 25a (CH2) | 47.5 |
