Spektraris NMR
(44S)-44,55-DihydroxyYTX
Common Name: (44S)-44,55-DihydroxyYTX
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C55H84O23S2/c1-9-12-55(59,27-56)16-15-50(4,58)49-29(3)19-38-37(73-49)25-45-54(8,76-38)48(57)47-41(72-45)23-40-46(74-47)28(2)10-13-52(6)43(71-40)26-42-53(7,78-52)14-11-30-31(70-42)20-33-32(67-30)21-34-35(68-33)22-39-36(69-34)24-44(77-80(63,64)65)51(5,75-39)17-18-66-79(60,61)62/h9,15-16,28,30-49,56-59H,1,3,10-14,17-27H2,2,4-8H3,(H,60,61,62)(H,63,64,65)/b16-15+/t28-,30-,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=TVMMUSKVMREDOA-WOAXISKKSA-N
Formula: C55H84O23S2
Molecular Weight: 1177.37598
Exact Mass: 1176.48448
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Finch, S.C., Wilkins, A.L., Hawkes, A.D., Jensen, D.J., MacKenzie, A.L., Beuzenberg, V., Quilliam, M.A., Olseng, C.D., Samdal, I.A., Aasen, J., Selwood, A.I., Cooney, J.M., Sandvik, M., Miles, C.O. Toxicon (2005) 46, 160-70
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) | 40.4 |
| 3 (C) | 76.6 |
| 4 (CH) | 78.7 |
| 5 (CH2) | 32.8 |
| 6 (CH) | 78.55 |
| 7 (CH) | 70.7 |
| 8 (CH2) | 36.5 |
| 9 (CH) | 78.31 |
| 10 (CH) | 78.41 |
| 11 (CH2) | 36.3 |
| 12 (C) | 77.7 |
| 13 (C) | 78.17 |
| 14 (CH2) | 38 |
| 15 (CH) | 81.2 |
| 16 (CH) | 82.2 |
| 17 (CH2) | 30.3 |
| 18 (CH2) | 41.1 |
| 19 (C) | 78.46 |
| 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) | 31.6 |
| 36 (CH) | 73 |
| 37 (CH) | 73 |
| 38 (CH2) | 38.9 |
| 39 (C) | 143.02 |
| 40 (CH) | 85.5 |
| 41 (C) | 77.8 |
| 42 (CH) | 136.7 |
| 43 (CH) | 132.3 |
| 44 (C) | 75.8 |
| 45 (CH2) | 43.2 |
| 46 (CH) | 135 |
| 47 (CH2) | 118.2 |
| 48 (CH3) | 16.2 |
| 49 (CH3) | 23.9 |
| 50 (CH3) | 20.7 |
| 51 (CH3) | 22.3 |
| 52 (CH3) | 15.3 |
| 53 (CH2) | 116.01 |
| 54 (CH3) | 26.57 |
| 55 (CH2) | 69.4 |
