Spektraris NMR
Okadaic acid
Common Name: Okadaic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33?,34+,35-,36-,37?,38+,39-,41-,42+,43?,44-/m1/s1
InChIKey: InChIKey=QNDVLZJODHBUFM-JTTFHUOJSA-N
Formula: C44H68O13
Molecular Weight: 805.004615
Exact Mass: 804.465992
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Norte, M., Gonzalez, R., Fernandez, J.J. Tetrahedron (1991) 47, 7437-46
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) | 176.7 |
| 2 (C) | 77.2 |
| 3 (CH2) | 42.6 |
| 4 (CH) | 69.3 |
| 5 (CH2) | 31.6 |
| 6 (CH2) | 32.8 |
| 7 (CH) | 71.5 |
| 8 (C) | 96.5 |
| 9 (CH) | 121.5 |
| 10 (C) | 139.4 |
| 11 (CH2) | 33.2 |
| 12 (CH) | 71.5 |
| 13 (CH) | 42.2 |
| 14 (CH) | 136.3 |
| 15 (CH) | 131.4 |
| 16 (CH) | 79.1 |
| 17 (CH2) | 30.6 |
| 18 (CH2) | 37.3 |
| 19 (C) | 105.7 |
| 20 (CH2) | 26.4 |
| 21 (CH2) | 27.1 |
| 22 (CH) | 69.7 |
| 23 (CH) | 76.5 |
| 24 (CH) | 71.1 |
| 25 (C) | 144.7 |
| 26 (CH) | 84.9 |
| 27 (CH) | 64.7 |
| 28 (CH2) | 35.3 |
| 29 (CH) | 31.1 |
| 30 (CH) | 75 |
| 31 (CH) | 27.4 |
| 32 (CH2) | 26.6 |
| 33 (CH2) | 30.3 |
| 34 (C) | 95.6 |
| 35 (CH2) | 25.4 |
| 36 (CH2) | 35.9 |
| 37 (CH2) | 18.7 |
| 38 (CH2) | 60.3 |
| 39 (CH3) | 27.3 |
| 40 (CH3) | 23.1 |
| 41 (CH2) | 15.9 |
| 42 (CH3) | 112.5 |
| 43 (CH3) | 16.2 |
| 44 (CH3) | 10.7 |
