Spektraris NMR
Halisulfate
Common Name: Halisulfate
Synonyms:
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/h11-12,14-15,19,23,26,28-29,32-33H,7-10,13,16-18,20H2,1-6H3,(H,34,35,36)/b21-11+/t23-,26+,28-,29+,31-/m1/s1
InChIKey: InChIKey=VCFONRYZIFVUGC-JWMGXGOZSA-N
Formula: C31H48O6S1
Molecular Weight: 548.776483
Exact Mass: 548.31716
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Musman, M., Ohtani, II, Nagaoka, D., Tanaka, J., Higa, T. J Nat Prod (2001) 64, 350-2
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) | 39.8 |
| 2 (CH2) | 19.9 |
| 3 (CH2) | 43.3 |
| 4 (C) | 33.6 |
| 5 (CH) | 52 |
| 6 (CH2) | 24.9 |
| 7 (CH) | 123.9 |
| 8 (C) | 136.8 |
| 9 (CH) | 49.3 |
| 10 (C) | 37.4 |
| 11 (CH2) | 27.7 |
| 12 (CH) | 85.7 |
| 13 (CH) | 38.2 |
| 14 (CH2) | 34.3 |
| 15 (CH2) | 27.4 |
| 16 (CH2) | 41 |
| 17 (C) | 136.7 |
| 18 (CH) | 124.8 |
| 19 (CH2) | 29.2 |
| 20 (CH3) | 16.3 |
| 21 (CH3) | 13.7 |
| 22 (CH3) | 23 |
| 23 (CH3) | 33.7 |
| 24 (CH3) | 22.5 |
| 25 (CH3) | 14.2 |
| 1' (C) | 130.1 |
| 2' (C) | 148.6 |
| 3' (CH) | 117.5 |
| 4' (CH) | 114.8 |
| 5' (C) | 150.8 |
| 6' (CH) | 118 |
