Spektraris NMR
DTX-6
Common Name: DTX-6
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H74O14/c1-28-22-38(60-48(24-28)39(51)13-12-35(59-48)25-45(7,54)44(53)55-27-29(2)26-49)30(3)10-11-34-15-19-47(58-34)20-16-37-43(62-47)40(52)33(6)42(57-37)36(50)23-32(5)41-31(4)14-18-46(61-41)17-8-9-21-56-46/h10-11,24,30-32,34-43,49-52,54H,2,6,8-9,12-23,25-27H2,1,3-5,7H3/b11-10+/t30-,31-,32+,34+,35+,36+,37?,38+,39-,40-,41?,42+,43-,45-,46+,47?,48-/m1/s1
InChIKey: InChIKey=JFSPCMJQSVQWGQ-GKYGMWQESA-N
Formula: C48H74O14
Molecular Weight: 875.094608
Exact Mass: 874.507857
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Fernandez, J.J., Suarez-Gomez, B., Souto, M.L., Norte, M. J Nat Prod (2003) 66, 1294-6
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 (C) | 176 |
| 2 (C) | 75.8 |
| 3 (CH2) | 44.2 |
| 4 (CH) | 68.7 |
| 5 (CH2) | 31.9 |
| 6 (CH2) | 27.2 |
| 7 (CH) | 72.1 |
| 8 (C) | 95.9 |
| 9 (CH) | 122 |
| 10 (C) | 138.5 |
| 11 (CH2) | 32.9 |
| 12 (CH) | 70.8 |
| 13 (CH) | 42 |
| 14 (CH) | 135.9 |
| 15 (CH) | 131.2 |
| 16 (CH) | 79.2 |
| 17 (CH2) | 30.2 |
| 18 (CH2) | 37.3 |
| 19 (C) | 106 |
| 20 (CH2) | 32 |
| 21 (CH2) | 26.5 |
| 22 (CH) | 69.4 |
| 23 (CH) | 76.8 |
| 24 (CH) | 71.2 |
| 25 (C) | 143.8 |
| 26 (CH) | 85 |
| 27 (CH) | 64.9 |
| 28 (CH2) | 35.2 |
| 29 (CH) | 31.3 |
| 30 (CH) | 75.2 |
| 31 (CH) | 27.4 |
| 32 (CH2) | 26 |
| 33 (CH2) | 30.2 |
| 34 (C) | 96 |
| 35 (CH2) | 36 |
| 36 (CH2) | 20.2 |
| 37 (CH2) | 25.2 |
| 38 (CH2) | 60.3 |
| 39 (CH3) | 11 |
| 40 (CH3) | 16.1 |
| 41 (CH2) | 112.4 |
| 42 (CH3) | 16.1 |
| 43 (CH3) | 23 |
| 44 (CH3) | 27.3 |
| 1a (CH2) | 75.6 |
| 1b (C) | 142.1 |
| 1c (CH2) | 63.9 |
| 1ba (CH2) | 114.6 |
