Spektraris NMR
Halisulfate 7
Common Name: Halisulfate 7
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C25H40O5S/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21/h9,13,16-17,19-20,22H,5-8,10-12,14-15,18H2,1-4H3,(H,26,27,28)/t19-,20?,22-,25-/m1/s1
InChIKey: InChIKey=OYRXLPLXKXDHJP-MBHHTPPASA-N
Formula: C25H40O5S1
Molecular Weight: 452.649137
Exact Mass: 452.259645
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Fu, X., Ferreira, M.L., Schmitz, F.J., Kelly, M. J Nat Prod (1999) 62, 1190-1
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 (CH) | 116.8 |
| 2 (CH2) | 23.2 |
| 3 (CH2) | 31.3 |
| 4 (C) | 31.2 |
| 5 (CH) | 43.6 |
| 6 (CH2) | 30.1 |
| 7 (CH2) | 31.3 |
| 8 (CH) | 44.6 |
| 9 (C) | 42.5 |
| 10 (C) | 146 |
| 11 (CH2) | 26.7 |
| 12 (CH2) | 23.9 |
| 13 (CH) | 37.9 |
| 14 (CH2) | 29.7 |
| 15 (CH2) | 26.8 |
| 16 (CH2) | 24.9 |
| 17 (C) | 125 |
| 18 (CH) | 111.1 |
| 19 (CH) | 142.5 |
| 20 (CH3) | 27.8 |
| 21 (CH3) | 27.5 |
| 22 (CH3) | 16.5 |
| 23 (CH3) | 23.1 |
| 24 (CH2) | 71.9 |
| 25 (CH) | 138.9 |
