Spektraris NMR
Trihydroxylated amide of 41a-Homoyessotoxin
Common Name: Trihydroxylated amide of 41a-Homoyessotoxin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C60H93NO25S2/c1-30(18-33(63)20-51(65)61-28-34(64)29-62)10-9-13-56(4,67)55-32(3)19-43-42(81-55)26-50-60(8,84-43)54(66)53-46(80-50)24-45-52(82-53)31(2)11-14-58(6)48(79-45)27-47-59(7,86-58)15-12-35-36(78-47)21-38-37(75-35)22-39-40(76-38)23-44-41(77-39)25-49(85-88(71,72)73)57(5,83-44)16-17-74-87(68,69)70/h9-10,31,33-50,52-55,62-64,66-67H,1,3,11-29H2,2,4-8H3,(H,61,65)(H,68,69,70)(H,71,72,73)/b10-9+/t31-,33?,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-/m0/s1
InChIKey: InChIKey=KIDLPHWITCDIBA-ORHKSHNQSA-N
Formula: C60H93N1O25S2
Molecular Weight: 1292.50668
Exact Mass: 1291.547809
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) | 76.6 |
| 4 (CH) | 78.8 |
| 5 (CH2) | 32.8 |
| 6 (CH) | 78.5 |
| 7 (CH) | 70.7 |
| 8 (CH2) | 36.5 |
| 9 (CH) | 78.3 |
| 10 (CH) | 78.4 |
| 11 (CH2) | 36.2 |
| 12 (C) | 77.7 |
| 13 (C) | 78.2 |
| 14 (CH2) | 38 |
| 15 (CH) | 81.2 |
| 16 (CH) | 82.2 |
| 17 (CH2) | 30.3 |
| 18 (CH2) | 41.1 |
| 19 (C) | 78.5 |
| 20 (CH) | 82.5 |
| 21 (CH2) | 33.2 |
| 22 (CH) | 87.4 |
| 23 (C) | 77.1 |
| 24 (CH2) | 47 |
| 25 (CH2) | 32.8 |
| 26 (CH) | 40.9 |
| 27 (CH) | 89.5 |
| 28 (CH) | 84.3 |
| 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) | 84.2 |
| 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) | 16.2 |
| 49 (CH3) | 23.9 |
| 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) | 43.3 |
| 2' (CH) | 72 |
| 3' (CH2) | 65 |
