Spektraris NMR
Glycoyessotoxin A
Common Name: Glycoyessotoxin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C60H90O25S2/c1-10-11-29(2)12-15-56(5,64)53-31(4)20-40-39(78-53)26-48-60(9,83-40)54(81-55-50(63)49(62)44(28-61)79-55)52-43(77-48)24-42-51(80-52)30(3)13-16-58(7)46(76-42)27-45-59(8,85-58)17-14-32-33(75-45)21-35-34(72-32)22-36-37(73-35)23-41-38(74-36)25-47(84-87(68,69)70)57(6,82-41)18-19-71-86(65,66)67/h10,12,15,30,32-55,61-64H,1-2,4,11,13-14,16-28H2,3,5-9H3,(H,65,66,67)(H,68,69,70)/b15-12+/t30-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,44+,45-,46+,47-,48-,49-,50+,51+,52+,53-,54+,55+,56+,57+,58-,59+,60-/m0/s1
InChIKey: InChIKey=QREPTZZYORIRMS-DIFKWJJXSA-N
Formula: C60H90O25S2
Molecular Weight: 1275.476114
Exact Mass: 1274.52126
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Souto, M.L., Fernandez, J.J., Franco, J.M., Paz, B., Gil, L.V., Norte, M. J Nat Prod (2005) 68, 420-2
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 |
| 2 (CH2) | 40.3 |
| 3 (C) | 76.5 |
| 4 (CH) | 78.7 |
| 5 (CH2) | 32.8 |
| 6 (CH) | 78.4 |
| 7 (CH) | 70.8 |
| 8 (CH2) | 36.5 |
| 9 (C) | 78.3 |
| 10 (C) | 78.3 |
| 11 (CH2) | 36.2 |
| 12 (C) | 77.7 |
| 13 (C) | 78.4 |
| 14 (CH2) | 38 |
| 15 (CH) | 81.2 |
| 16 (CH) | 82.2 |
| 17 (CH2) | 30.3 |
| 18 (CH2) | 41.2 |
| 19 (C) | 78.6 |
| 20 (CH) | 82.7 |
| 21 (CH2) | 33 |
| 22 (CH) | 87.5 |
| 23 (C) | 77 |
| 24 (CH2) | 47 |
| 25 (CH2) | 32.7 |
| 26 (CH) | 40.7 |
| 27 (CH) | 89.5 |
| 28 (CH) | 84 |
| 29 (CH2) | 40 |
| 30 (CH) | 73.7 |
| 31 (CH) | 79.2 |
| 32 (CH) | 74.5 |
| 33 (C) | 76.8 |
| 34 (CH) | 74 |
| 35 (CH2) | 31.7 |
| 36 (CH) | 73.3 |
| 37 (CH) | 73 |
| 38 (CH2) | 39.2 |
| 39 (C) | 143.4 |
| 40 (CH) | 85.2 |
| 41 (C) | 78.6 |
| 42 (CH) | 136.8 |
| 43 (CH) | 130.8 |
| 44 (C) | 146.2 |
| 45 (CH2) | 37.9 |
| 46 (CH) | 137.6 |
| 47 (CH2) | 116.7 |
| 48 (CH3) | 16.5 |
| 49 (CH3) | 24 |
| 50 (CH3) | 20.5 |
| 51 (CH3) | 22.3 |
| 52 (CH3) | 16.4 |
| 53 (CH2) | 115.7 |
| 54 (CH3) | 26.2 |
| 55 (CH2) | 116.7 |
| 1' (CH) | 102.8 |
| 2' (CH) | 74.3 |
| 3' (CH) | 73.1 |
| 4' (CH) | 87.5 |
| 5' (CH2) | 63.3 |
