Spektraris NMR
1-Homoyessotoxin diarabinoside
Common Name: 1-Homoyessotoxin diarabinoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C66H100O29S2/c1-10-12-31(2)13-17-62(5,72)58-33(4)21-42-41(87-58)27-51-66(9,93-42)59(91-61-55(71)53(69)47(89-61)30-79-60-54(70)52(68)46(29-67)88-60)57-45(86-51)25-44-56(90-57)32(3)14-18-64(7)49(85-44)28-48-65(8,95-64)19-15-34-35(84-48)22-37-36(81-34)23-38-39(82-37)24-43-40(83-38)26-50(94-97(76,77)78)63(6,92-43)16-11-20-80-96(73,74)75/h10,13,17,32,34-61,67-72H,1-2,4,11-12,14-16,18-30H2,3,5-9H3,(H,73,74,75)(H,76,77,78)/b17-13+/t32-,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+,61-,62+,63+,64-,65+,66-/m0/s1
InChIKey: InChIKey=UQLFWFTXAWHFED-KIFNYORMSA-N
Formula: C66H100O29S2
Molecular Weight: 1421.617557
Exact Mass: 1420.579169
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Miles, C.O., Wilkins, A.L., Hawkes, A.D., Selwood, A.I., Jensen, D.J., Cooney, J.M., Beuzenberg, V., MacKenzie, A.L. Toxicon (2006) 47, 229-40
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) | 70 |
| 2 (CH2) | 24 |
| 3 (CH2) | 37 |
| 4 (C) | 77.2 |
| 5 (CH) | 77.8 |
| 6 (CH2) | 33.2 |
| 7 (C) | 78.8 |
| 8 (C) | 70.8 |
| 9 (CH2) | 36.7 |
| 10 (C) | 78.4 |
| 11 (C) | 78.6 |
| 12 (CH2) | 36.4 |
| 13 (C) | 77.8 |
| 14 (C) | 78.3 |
| 15 (CH2) | 38.2 |
| 16 (CH) | 81.4 |
| 17 (CH) | 82.3 |
| 18 (CH2) | 30.4 |
| 19 (CH2) | 41.3 |
| 20 (C) | 78.7 |
| 21 (CH) | 82.7 |
| 22 (CH2) | 33.2 |
| 23 (CH) | 87.7 |
| 24 (C) | 77.1 |
| 25 (CH2) | 47.1 |
| 26 (CH2) | 32.7 |
| 27 (CH) | 40.7 |
| 28 (CH) | 89.7 |
| 29 (CH) | 84.2 |
| 30 (CH2) | 40.1 |
| 31 (CH) | 73.8 |
| 32 (CH) | 79.2 |
| 33 (CH) | 75 |
| 34 (C) | 78.6 |
| 35 (CH) | 74 |
| 36 (CH2) | 31.9 |
| 37 (CH) | 73.4 |
| 38 (CH) | 73.1 |
| 39 (CH2) | 39.3 |
| 40 (C) | 143.2 |
| 41 (CH) | 85.2 |
| 42 (C) | 78.6 |
| 43 (CH) | 136.9 |
| 44 (CH) | 130.8 |
| 45 (C) | 145.6 |
| 46 (CH2) | 38 |
| 47 (CH) | 137.9 |
| 48 (CH2) | 116.6 |
| 49 (CH3) | 16.9 |
| 50 (CH3) | 24.1 |
| 51 (CH3) | 20.9 |
| 52 (CH3) | 23 |
| 53 (CH3) | 15.6 |
| 54 (CH2) | 115.8 |
| 55 (CH3) | 26.3 |
| 56 (CH2) | 116.6 |
| 1' (CH) | 103.1 |
| 2' (CH) | 74 |
| 3' (CH) | 73.3 |
| 4' (CH) | 86.1 |
| 5' (CH2) | 68.9 |
| 1'' (CH) | 104.1 |
| 2'' (CH) | 73.4 |
| 3'' (CH) | 71.2 |
| 4'' (CH) | 87.1 |
| 5'' (CH2) | 63.4 |
