Spektraris NMR
Haliclotriol B
Common Name: Haliclotriol B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H54O4/c1-22(2)9-8-16-36(7)29(39)14-19-34(5)27-12-17-33(4)26(32(27,3)20-15-30(34)40-36)13-18-35(6)28(33)21-23-24(37)10-11-25(38)31(23)35/h9-11,26-30,37-39H,8,12-21H2,1-7H3/t26-,27-,28-,29+,30+,32-,33-,34+,35-,36-/m0/s1
InChIKey: InChIKey=PQTDBFBUSCKDAD-AIFCWJTCSA-N
Formula: C36H54O4
Molecular Weight: 550.812913
Exact Mass: 550.40221
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Crews, P., Harrison, B. Tetrahedron (2000) 56, 9039-46
Species:
Notes: Family : Terpenoids, Type : Merotriterpenoids, Group : Ketides; 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) | 36.6 |
| 2 (CH2) | 26.9 |
| 3 (CH) | 75.8 |
| 4 (C) | 81.2 |
| 5 (CH) | 78.1 |
| 6 (CH2) | 28.1 |
| 7 (CH2) | 39.8 |
| 8 (C) | 38 |
| 9 (CH) | 58.8 |
| 10 (C) | 42.1 |
| 11 (CH2) | 19.4 |
| 12 (CH2) | 43.3 |
| 13 (C) | 38.3 |
| 14 (CH) | 62.9 |
| 15 (CH2) | 18.6 |
| 16 (CH2) | 38.7 |
| 17 (C) | 49.6 |
| 18 (CH) | 65.8 |
| 19 (CH2) | 25.8 |
| 23 (CH3) | 19.1 |
| 24 (CH2) | 42.4 |
| 25 (CH3) | 14.2 |
| 26 (CH3) | 16.8 |
| 27 (CH3) | 17.6 |
| 28 (CH3) | 21.3 |
| 1' (CH2) | 24 |
| 2' (CH) | 125.8 |
| 3' (C) | 131.9 |
| 4' (CH3) | 25.8 |
| 5' (CH3) | 17.9 |
| 1'' (C) | 130.3 |
| 2'' (C) | 147.2 |
| 3'' (CH) | 113.9 |
| 4'' (CH) | 120.6 |
| 5'' (C) | 142.1 |
| 6'' (C) | 151.2 |
