Spektraris NMR
Segetanin B
Common Name: Segetanin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H48O17/c1-18-15-37(48)26(27(18)55-31(47)24-13-11-10-12-14-24)30(54-25(45)16-50-19(2)40)39(56-23(6)44)17-38(49)28(29(46)35(7,8)32(38)51-20(3)41)36(9,33(37)52-21(4)42)34(39)53-22(5)43/h10-14,18,26-28,30,32-34,48-49H,15-17H2,1-9H3/t18-,26+,27-,28+,30+,32-,33+,34?,36-,37+,38-,39-/m0/s1
InChIKey: InChIKey=OKUOZMUXYVGYRY-KJEADWOOSA-N
Formula: C39H48O17
Molecular Weight: 788.78974
Exact Mass: 788.28915
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) | 47.61 |
| 2 (CH) | 36.61 |
| 3 (CH) | 80.85 |
| 4 (CH) | 47.6 |
| 5 (CH) | 68.98 |
| 6 (C) | 82.96 |
| 7 (CH2) | 29.29 |
| 8 (C) | 75.45 |
| 9 (CH) | 79.45 |
| 10 (C) | 48.03 |
| 11 (C) | 208.23 |
| 12 (CH) | 50.75 |
| 13 (C) | 47.45 |
| 14 (CH) | 75.5 |
| 15 (C) | 69.71 |
| 16 (CH3) | 14.42 |
| 17 (CH) | 69.57 |
| 18 (CH3) | 18.96 |
| 19 (CH3) | 23.29 |
| 20 (CH3) | 21.82 |
| 3a (C) | 165.81 |
| 3b (C) | 129.46 |
| 3c (CH) | 128.96 |
| 3d (CH) | 128.52 |
| 3e (CH) | 133.35 |
| 3f (CH) | 128.52 |
| 3g (CH) | 128.96 |
| 5a (C) | 167.09 |
| 5b (CH2) | 60.19 |
| 5c (C) | 170.14 |
| 5d (CH3) | 20.72 |
| 6a (C) | 169.91 |
| 6b (CH3) | 20.5 |
| 9a (C) | 170.49 |
| 9b (CH3) | 20.8 |
| 14a (C) | 170.14 |
| 14b (CH3) | 20.72 |
| 17a (C) | 171.2 |
| 17b (CH3) | 20.94 |
