Spektraris NMR
Ircinianin
Common Name: Ircinianin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C25H32O7S/c1-15(6-5-7-19-10-11-30-14-19)12-20-13-17(3)21-9-8-16(2)22(21)25(20)23(32-33(27,28)29)18(4)24(26)31-25/h10-14,16,20-22H,5-9H2,1-4H3,(H,27,28,29)/b15-12+/t16-,20+,21-,22+,25-/m0/s1
InChIKey: InChIKey=PIUNXOVKXMTFLO-ZHBDJUTOSA-N
Formula: C25H32O7S1
Molecular Weight: 476.584421
Exact Mass: 476.186874
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Coll, J.C., Kearns, P.S., Rideout, J.A., Hooper, J. J Nat Prod (1997) 60, 1178-9
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 |
|---|---|
| 2 (CH) | 143.9 |
| 3 (CH) | 112.4 |
| 4 (C) | 126.9 |
| 5 (CH) | 140.4 |
| 6 (CH2) | 25.8 |
| 7 (CH2) | 29.4 |
| 8 (CH2) | 40.8 |
| 9 (C) | 137.4 |
| 10 (CH) | 124.2 |
| 11 (CH) | 50.1 |
| 12 (CH) | 124.4 |
| 13 (C) | 137.3 |
| 14 (CH) | 46.6 |
| 15 (CH2) | 27.4 |
| 16 (CH2) | 34 |
| 17 (CH) | 33.5 |
| 18 (CH) | 52.6 |
| 19 (C) | 87.7 |
| 20 (C) | 177.8 |
| 21 (C) | 102.9 |
| 22 (C) | 171.2 |
| 23 (CH3) | 16.6 |
| 24 (CH3) | 20.6 |
| 25 (CH3) | 21.1 |
| 21a (CH3) | 9.6 |
