Spektraris NMR
Trihydroxylated amide of 9-methyl-41a-homoyessotoxin
Common Name: Trihydroxylated amide of 9-methyl-41a-homoyessotoxin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C61H95NO25S2/c1-31(19-34(64)21-51(66)62-29-35(65)30-63)11-10-14-56(4,68)55-33(3)20-41-39(81-55)26-50-61(9,85-41)54(67)53-44(80-50)23-43-52(82-53)32(2)12-15-58(6)48(79-43)27-47-59(7,87-58)16-13-36-37(77-47)22-42-38(76-36)24-46-60(8,83-42)28-45-40(78-46)25-49(86-89(72,73)74)57(5,84-45)17-18-75-88(69,70)71/h10-11,32,34-50,52-55,63-65,67-68H,1,3,12-30H2,2,4-9H3,(H,62,66)(H,69,70,71)(H,72,73,74)/b11-10+/t32-,34?,35?,36-,37+,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48+,49-,50-,52+,53+,54+,55-,56+,57+,58-,59+,60+,61-/m0/s1
InChIKey: InChIKey=PZECPROIXDNZIF-VIWXDILBSA-N
Formula: C61H95N1O25S2
Molecular Weight: 1306.533297
Exact Mass: 1305.563459
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Miles, C.O., Wilkins, A.L., Hawkes, A.D., Selwood, A.I., Jensen, D.J., Munday, R., Cooney, J.M., Beuzenberg, V. Toxicon (2005) 45, 61-71
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 (CH2) | 65.1 |
| 2 (CH2) | 40.4 |
| 3 (C) | 76.8 |
| 4 (CH) | 78.7 |
| 5 (CH2) | 33.1 |
| 6 (CH) | 80.4 |
| 7 (CH) | 70.5 |
| 8 (CH2) | 44.5 |
| 9 (C) | 75 |
| 10 (CH) | 81.2 |
| 11 (CH2) | 31.7 |
| 12 (C) | 79.1 |
| 13 (C) | 70.1 |
| 14 (CH2) | 38.4 |
| 15 (CH) | 81.4 |
| 16 (CH) | 82.4 |
| 17 (CH2) | 30.2 |
| 18 (CH2) | 41.1 |
| 19 (C) | 78.5 |
| 20 (CH) | 82.7 |
| 21 (CH2) | 33.1 |
| 22 (CH) | 87.4 |
| 23 (C) | 77.1 |
| 24 (CH2) | 47.1 |
| 25 (CH2) | 32.8 |
| 26 (CH) | 40.9 |
| 27 (CH) | 89.5 |
| 28 (CH) | 84.2 |
| 29 (CH2) | 40 |
| 30 (CH) | 73.2 |
| 31 (CH) | 79.7 |
| 32 (CH) | 73.9 |
| 33 (C) | 76.8 |
| 34 (CH) | 73.2 |
| 35 (CH2) | 31.8 |
| 36 (CH) | 73.2 |
| 37 (CH) | 73.2 |
| 38 (CH2) | 39.3 |
| 39 (C) | 144 |
| 40 (CH) | 84.3 |
| 41 (C) | 77.9 |
| 41a (CH2) | 44.8 |
| 42 (CH) | 127.1 |
| 43 (CH) | 136.4 |
| 44 (C) | 144 |
| 45 (CH2) | 41.6 |
| 46 (CH) | 68.4 |
| 47 (CH2) | 44.3 |
| 47a (C) | 174.7 |
| 48 (CH3) | 16.4 |
| 49 (CH3) | 23.7 |
| 50 (CH3) | 20.7 |
| 51 (CH3) | 22.3 |
| 52 (CH3) | 15.4 |
| 53 (CH2) | 115.6 |
| 54 (CH3) | 24.1 |
| 55 (CH2) | 117.2 |
| 1' (CH2) | 16.6 |
| 2' (CH) | 43.3 |
| 3' (CH2) | 72 |
| 9a (CH3) | 65 |
