Spektraris NMR
CHEMBL1615641
Common Name: CHEMBL1615641
Synonyms: CHEMBL1615641
CAS Registry Number:
InChI: InChI=1S/C31H48O6S/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6/h11,14-15,19,23,26,28-29,32-33H,2,7-10,12-13,16-18,20H2,1,3-6H3,(H,34,35,36)/b21-11+/t23-,26+,28-,29+,31-/m1/s1
InChIKey: InChIKey=BYLGQJGORKATOK-JWMGXGOZSA-N
Formula: C31H48O6S1
Molecular Weight: 548.776483
Exact Mass: 548.31716
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Loukaci, A., Saout, I.L., Samadi, M., Leclerc, S., Damiens, E., Meijer, L., Debitus, C., Guyot, M. Bioorg Med Chem (2001) 9, 3049-54
Species:
Notes: Family : Terpenoids, Type : Sesterterpenoids, Group : Bicarbocyclics; 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) | 37.7 |
| 2 (CH2) | 19.1 |
| 3 (CH2) | 42.7 |
| 4 (C) | 33.1 |
| 5 (CH) | 55.6 |
| 6 (CH2) | 24.1 |
| 7 (CH2) | 38.5 |
| 8 (C) | 150.5 |
| 9 (CH) | 51.6 |
| 10 (C) | 37 |
| 11 (CH2) | 26.1 |
| 12 (CH) | 80.7 |
| 13 (CH) | 37.1 |
| 14 (CH2) | 32.7 |
| 15 (CH2) | 24 |
| 16 (CH2) | 39.9 |
| 17 (C) | 135.8 |
| 18 (CH) | 123.5 |
| 19 (CH2) | 28.7 |
| 20 (CH3) | 15.8 |
| 21 (CH3) | 13.6 |
| 22 (CH2) | 105.6 |
| 23 (CH3) | 33.6 |
| 24 (CH3) | 21.9 |
| 25 (CH3) | 14.8 |
| 1' (C) | 128.9 |
| 2' (C) | 148.1 |
| 3' (CH) | 115.9 |
| 4' (CH) | 113.2 |
| 5' (C) | 151 |
| 6' (CH) | 116.6 |
