Spektraris NMR
Okadaic acid methyl ester
Common Name: Okadaic acid methyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C45H70O13/c1-26-22-35(56-45(24-26)36(47)13-12-32(55-45)25-42(6,50)41(49)51-7)27(2)10-11-31-15-19-44(54-31)20-16-34-40(58-44)37(48)30(5)39(53-34)33(46)23-29(4)38-28(3)14-18-43(57-38)17-8-9-21-52-43/h10-11,24,27-29,31-40,46-48,50H,5,8-9,12-23,25H2,1-4,6-7H3/b11-10+/t27-,28-,29+,31+,32+,33+,34?,35+,36-,37-,38?,39+,40-,42-,43+,44?,45-/m1/s1
InChIKey: InChIKey=BVEXVMARIREFTJ-BIQXYTCSSA-N
Formula: C45H70O13
Molecular Weight: 819.031232
Exact Mass: 818.481642
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Fernandez, J.J., Suarez-Gomez, B., Souto, M.L., Norte, M. J Nat Prod (2003) 66, 1294-6
Species:
Notes: Family : Polyketides, Type : Polycyclic-ethers; 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 (C) | 176.9 |
| 2 (C) | 75.9 |
| 3 (CH2) | 43.9 |
| 4 (CH) | 68.7 |
| 5 (CH2) | 31.6 |
| 6 (CH2) | 27.3 |
| 7 (CH) | 71.5 |
| 8 (C) | 96 |
| 9 (CH) | 121.6 |
| 10 (C) | 138.6 |
| 11 (CH2) | 32.9 |
| 12 (CH) | 70.9 |
| 13 (CH) | 41.8 |
| 14 (CH) | 135.4 |
| 15 (CH) | 130.5 |
| 16 (CH) | 78.9 |
| 17 (CH2) | 30.6 |
| 18 (CH2) | 37.1 |
| 19 (C) | 105.7 |
| 20 (CH2) | 31.5 |
| 21 (CH2) | 26.4 |
| 22 (CH) | 69.5 |
| 23 (CH) | 75.5 |
| 24 (CH) | 70.8 |
| 25 (C) | 143.9 |
| 26 (CH) | 84.8 |
| 27 (CH) | 64.5 |
| 28 (CH2) | 35.2 |
| 29 (CH) | 31 |
| 30 (CH) | 74.9 |
| 31 (CH) | 27.2 |
| 32 (CH2) | 27.3 |
| 33 (CH2) | 30.3 |
| 34 (C) | 95.5 |
| 35 (CH2) | 35.8 |
| 36 (CH2) | 18.7 |
| 37 (CH2) | 25.4 |
| 38 (CH2) | 60.3 |
| 39 (CH3) | 10.6 |
| 40 (CH3) | 16.1 |
| 41 (CH2) | 112.4 |
| 42 (CH3) | 15.8 |
| 43 (CH3) | 22.9 |
| 44 (CH3) | 27.6 |
| 1a (CH3) | 52.7 |
