Spektraris NMR
Belizeanolic acid
Common Name: Belizeanolic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C81H136O21/c1-45(21-24-65(87)70(92)36-49(5)29-47(3)31-61(84)22-25-66(88)73-44-76(95)81(16,102-73)75(94)42-54(10)53(9)39-62(85)43-58(14)82)32-71(93)80-79(99)78(98)74(101-80)37-51(7)30-55(11)64(86)20-18-17-19-60(83)40-57(13)72-26-23-63(100-72)41-56(12)67(89)33-52(8)35-69(91)59(15)68(90)34-48(4)27-46(2)28-50(6)38-77(96)97/h18,20,22,25,35,45-47,49,56-69,71-76,78-80,82-91,93-95,98-99H,4,6-7,9-11,17,19,21,23-24,26-34,36-44H2,1-3,5,8,12-16H3,(H,96,97)/b20-18-,25-22+,52-35-/t45?,46?,47?,49?,56?,57?,58?,59-,60?,61?,62?,63-,64?,65?,66-,67?,68-,69+,71+,72-,73-,74-,75?,76-,78+,79+,80-,81-/m1/s1
InChIKey: InChIKey=GAJQILKTPYPOGB-YGNCPQSBSA-N
Formula: C81H136O21
Molecular Weight: 1445.937054
Exact Mass: 1444.957411
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Napolitano, J.G., Norte, M., Padron, J.M., Fernandez, J.J., Hernandez Daranas, A. Angew Chem Int Ed Engl (2009) 48, 796-9
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) | 176.3 |
| 2 (CH2) | 43.1 |
| 3 (C) | 142.9 |
| 4 (CH2) | 43.5 |
| 5 (CH) | 28 |
| 6 (CH2) | 43.3 |
| 7 (C) | 145.1 |
| 8 (CH2) | 41 |
| 9 (CH) | 70.1 |
| 10 (CH) | 42.7 |
| 11 (CH) | 70.8 |
| 12 (CH) | 129 |
| 13 (C) | 135.2 |
| 14 (CH2) | 43.9 |
| 15 (CH) | 71.5 |
| 16 (CH) | 34.4 |
| 17 (CH2) | 39.8 |
| 18 (CH) | 84.4 |
| 19 (CH2) | 127 |
| 20 (CH2) | 131 |
| 21 (CH) | 89.7 |
| 22 (CH) | 35 |
| 23 (CH2) | 40.2 |
| 24 (CH) | 68.6 |
| 25 (CH2) | 36.6 |
| 26 (CH2) | 23.6 |
| 27 (CH) | 131.4 |
| 28 (CH) | 131 |
| 29 (CH) | 68.6 |
| 30 (C) | 148.8 |
| 31 (CH2) | 39.6 |
| 32 (C) | 144 |
| 33 (CH2) | 34.6 |
| 34 (CH) | 79.7 |
| 35 (CH) | 72.4 |
| 36 (CH) | 72.9 |
| 37 (CH) | 83.1 |
| 38 (CH) | 68.6 |
| 39 (CH2) | 40.8 |
| 40 (CH) | 28.7 |
| 41 (CH2) | 31 |
| 42 (CH2) | 30.4 |
| 43 (CH) | 76.9 |
| 44 (C) | 213.1 |
| 45 (CH2) | 45.5 |
| 46 (CH) | 25.7 |
| 47 (CH2) | 44.6 |
| 48 (CH) | 26 |
| 49 (CH2) | 45 |
| 50 (CH) | 69.2 |
| 51 (CH) | 135.5 |
| 52 (CH) | 129.1 |
| 53 (CH) | 74.6 |
| 54 (CH) | 79.2 |
| 55 (CH2) | 36.3 |
| 56 (CH) | 72.4 |
| 57 (C) | 88 |
| 58 (CH) | 73.7 |
| 59 (CH2) | 35.9 |
| 60 (C) | 144.2 |
| 61 (C) | 144.4 |
| 62 (CH2) | 42.7 |
| 63 (CH) | 68.2 |
| 64 (CH2) | 45 |
| 65 (CH) | 66 |
| 66 (CH3) | 22.1 |
| 67 (CH2) | 114.3 |
| 68 (CH2) | 113.9 |
| 69 (CH3) | 14.6 |
| 70 (CH3) | 18 |
| 71 (CH3) | 18.5 |
| 72 (CH3) | 19.2 |
| 73 (CH2) | 113.2 |
| 74 (CH2) | 110.3 |
| 75 (CH3) | 15.1 |
| 76 (CH3) | 12.9 |
| 77 (CH3) | 15.5 |
| 78 (CH3) | 7 |
| 79 (CH2) | 112.5 |
| 80 (CH3) | 18.5 |
| 81 (CH2) | 113.3 |
