Spektraris NMR
Segetanin A
Common Name: Segetanin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H44O13/c1-16-14-34(43)24(25(16)47-29(42)21-12-10-9-11-13-21)28(44-17(2)36)35(48-20(5)39)15-22-23(27(41)32(6,7)26(22)40)33(8,30(34)45-18(3)37)31(35)46-19(4)38/h9-13,16,22-25,27-28,30-31,41,43H,14-15H2,1-8H3/t16-,22+,23+,24+,25-,27-,28+,30+,31?,33-,34+,35-/m0/s1
InChIKey: InChIKey=IJZXVGYMXRRNJK-JOXKBMTQSA-N
Formula: C35H44O13
Molecular Weight: 672.717414
Exact Mass: 672.278191
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Barile, E., Lanzotti, V. Org Lett (2007) 9, 3603-6
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Presegetanes; 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) | 50.02 |
| 2 (CH) | 37.29 |
| 3 (CH) | 81.03 |
| 4 (CH) | 47.7 |
| 5 (CH) | 67.5 |
| 6 (C) | 83.9 |
| 7 (CH2) | 31.96 |
| 8 (CH) | 46.6 |
| 9 (C) | 219.3 |
| 10 (C) | 45.45 |
| 11 (CH) | 36.29 |
| 12 (CH) | 42.84 |
| 13 (C) | 45.99 |
| 14 (CH) | 75.91 |
| 15 (C) | 82.34 |
| 16 (CH3) | 14.35 |
| 17 (CH) | 70.57 |
| 18 (CH3) | 24.91 |
| 19 (CH3) | 26.74 |
| 20 (CH3) | 25.82 |
| 3a (C) | 165.86 |
| 3b (C) | 129.2 |
| 3c (CH) | 129.16 |
| 3d (CH) | 128.79 |
| 3e (CH) | 133.36 |
| 3f (CH) | 128.79 |
| 3g (CH) | 129.16 |
| 5a (C) | 169.6 |
| 5b (CH3) | 21.09 |
| 6a (C) | 169.32 |
| 6b (CH3) | 20.71 |
| 14a (C) | 170.44 |
| 14b (CH3) | 21.13 |
| 17a (C) | 169.48 |
| 17b (CH3) | 20.66 |
