Spektraris NMR
(4S,5S,6S,4'S,5'S,6'S)-5,6,5',6'-tetrahydrO-β,β-Carotene-4,4'-diol
Common Name: (4S,5S,6S,4'S,5'S,6'S)-5,6,5',6'-tetrahydrO-β,β-Carotene-4,4'-diol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H60O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,33-38,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,35-,36-,37-,38-/m0/s1
InChIKey: InChIKey=JNTVTBGQHNNOKM-IRXOIFFMSA-N
Formula: C40H60O2
Molecular Weight: 572.904691
Exact Mass: 572.459331
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Tsushima, M., Maoka, T., Matsuno, T. J Nat Prod (2001) 64, 1139-42
Species:
Notes: Family : Terpenoids, Type : Tetraterpenoids, Group : Carotenoids; 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) | 34.2 |
| 2 (CH2) | 39.7 |
| 3 (CH2) | 31.7 |
| 4 (CH) | 76.7 |
| 5 (CH) | 40 |
| 6 (CH) | 57.4 |
| 7 (CH) | 131 |
| 8 (CH) | 137.4 |
| 9 (C) | 135.9 |
| 10 (CH) | 130.6 |
| 11 (CH) | 125.5 |
| 12 (CH) | 137.4 |
| 13 (C) | 136.9 |
| 14 (CH) | 132.7 |
| 15 (CH) | 130.4 |
| 16 (CH3) | 31.1 |
| 17 (CH3) | 20.7 |
| 18 (CH3) | 17.1 |
| 19 (CH3) | 13.2 |
| 20 (CH3) | 12.9 |
| 1' (C) | 34.2 |
| 2' (CH2) | 39.7 |
| 3' (CH2) | 31.7 |
| 4' (CH) | 76.7 |
| 5' (CH) | 40 |
| 6' (CH) | 57.4 |
| 7' (CH) | 131 |
| 8' (CH) | 137.4 |
| 9' (C) | 135.9 |
| 10' (CH) | 130.6 |
| 11' (CH) | 125.5 |
| 12' (CH) | 137.4 |
| 13' (C) | 136.9 |
| 14' (CH) | 132.7 |
| 15' (CH) | 130.4 |
| 16' (CH3) | 31.1 |
| 17' (CH3) | 20.7 |
| 18' (CH3) | 17.1 |
| 19' (CH3) | 13.2 |
| 20' (CH3) | 12.9 |
