Spektraris NMR
DTX5c
Common Name: DTX5c
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C68H105NO27S2/c1-41(38-86-58(76)19-11-9-10-18-57(75)69-37-48(70)34-52(72)62(96-98(83,84)85)53(73)40-89-97(80,81)82)16-12-13-17-42(2)39-87-64(78)65(8,79)36-50-22-23-56(74)68(92-50)35-43(3)32-55(93-68)44(4)20-21-49-25-29-67(91-49)30-26-54-63(95-67)59(77)47(7)61(90-54)51(71)33-46(6)60-45(5)24-28-66(94-60)27-14-15-31-88-66/h9,11-13,20-21,35,44-46,48-56,59-63,70-74,77,79H,1-2,7,10,14-19,22-34,36-40H2,3-6,8H3,(H,69,75)(H,80,81,82)(H,83,84,85)/b11-9+,13-12-,21-20+/t44-,45-,46+,48?,49+,50+,51+,52?,53?,54?,55+,56-,59-,60?,61+,62?,63-,65-,66+,67?,68-/m1/s1
InChIKey: InChIKey=GQJGJJGAZGSHML-REHOQKNVSA-N
Formula: C68H105N1O27S2
Molecular Weight: 1432.686666
Exact Mass: 1431.631539
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Cruz, P.G., Hernandez Daranas, A., Fernandez, J.J., Souto, M.L., Norte, M. Toxicon (2006) 47, 920-4
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 |
| 2 (C) | 74.9 |
| 3 (CH2) | 45.8 |
| 4 (CH) | 67.6 |
| 5 (CH2) | 32.5 |
| 6 (CH2) | 26.9 |
| 7 (CH) | 72.5 |
| 8 (C) | 97.4 |
| 9 (CH) | 123 |
| 10 (C) | 138.7 |
| 11 (CH2) | 32.5 |
| 12 (CH) | 71.8 |
| 13 (CH) | 42.3 |
| 14 (CH) | 135.8 |
| 15 (CH) | 131.6 |
| 16 (CH) | 79.6 |
| 17 (CH2) | 31.1 |
| 18 (CH2) | 37.4 |
| 19 (C) | 106.8 |
| 20 (CH2) | 33.2 |
| 21 (CH2) | 26.9 |
| 22 (CH) | 70.4 |
| 23 (CH) | 77.5 |
| 24 (CH) | 71.1 |
| 25 (C) | 146.2 |
| 26 (CH) | 85.9 |
| 27 (CH) | 65.5 |
| 28 (CH2) | 36.7 |
| 29 (CH) | 31.8 |
| 30 (CH) | 76.1 |
| 31 (CH) | 28.3 |
| 32 (CH2) | 26.9 |
| 33 (CH2) | 30.4 |
| 34 (C) | 95.6 |
| 35 (CH2) | 36.7 |
| 36 (CH2) | 19.1 |
| 37 (CH2) | 26.2 |
| 38 (CH2) | 60.6 |
| 39 (CH3) | 10 |
| 40 (CH3) | 16.3 |
| 41 (CH2) | 111.9 |
| 42 (CH3) | 16.3 |
| 43 (CH3) | 22.6 |
| 44 (CH3) | 25.4 |
| 1a (CH2) | 67.6 |
| 1b (C) | 142.4 |
| 1c (CH2) | 31.8 |
| 1d (CH) | 128.8 |
| 1e (CH) | 129.3 |
| 1f (CH2) | 31.8 |
| 1g (C) | 148.1 |
| 1h (CH2) | 66.9 |
| 1ba (CH2) | 112.6 |
| 1ga (CH2) | 109.8 |
| 1ha (C) | 172.4 |
| 1hb (CH2) | 38.1 |
| 1hc (CH) | 123.7 |
| 1hd (CH) | 133.7 |
| 1he (CH2) | 29 |
| 1hf (CH2) | 36 |
| 1hg (C) | 175.2 |
| 1hh (CH2) | 45.8 |
| 1hi (CH) | 69 |
| 1hj (CH2) | 38.1 |
| 1hk (CH) | 69.7 |
| 1hl (CH) | 80.3 |
| 1hm (CH) | 71.1 |
| 1hn (CH2) | 70.7 |
