Spektraris NMR
YTX
Common Name: YTX
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+/t29-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47+,48+,49+,50-,51+,52+,53-,54+,55-/m0/s1
InChIKey: InChIKey=HCYDZFJGUKMTQB-AVHIVUAZSA-N
Formula: C55H82O21S2
Molecular Weight: 1143.361289
Exact Mass: 1142.479001
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) | 40.3 |
| 3 (C) | 76.6 |
| 4 (CH) | 78.64 |
| 5 (CH2) | 32.8 |
| 6 (CH) | 78.5 |
| 7 (CH) | 70.7 |
| 8 (CH2) | 36.5 |
| 9 (CH) | 78.3 |
| 10 (CH) | 78.39 |
| 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) | 78.45 |
| 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) | 84.1 |
| 29 (CH2) | 40 |
| 30 (CH) | 73.3 |
| 31 (CH) | 79.7 |
| 32 (CH) | 73.9 |
| 33 (C) | 76.8 |
| 34 (CH) | 73.3 |
| 35 (CH2) | 31.7 |
| 36 (CH) | 73.2 |
| 37 (CH) | 73 |
| 38 (CH2) | 39 |
| 39 (C) | 143.2 |
| 40 (CH) | 85.2 |
| 41 (C) | 78.39 |
| 42 (CH) | 136.7 |
| 43 (CH) | 130.7 |
| 44 (C) | 145.5 |
| 45 (CH2) | 37.8 |
| 46 (CH) | 137.6 |
| 47 (CH2) | 116.5 |
| 48 (CH3) | 16.2 |
| 49 (CH3) | 23.8 |
| 50 (CH3) | 20.7 |
| 51 (CH3) | 22.3 |
| 52 (CH3) | 15.4 |
| 53 (CH2) | 115.6 |
| 54 (CH3) | 26.2 |
| 55 (CH2) | 116.5 |
