Spektraris NMR
Caseanigrescens A
Common Name: Caseanigrescens A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H42O10/c1-9-11-24(34)39-21-14-22-27(37-19(6)32)40-28(38-20(7)33)30(22)23(15-21)29(8,13-12-16(3)10-2)17(4)25(26(30)35)36-18(5)31/h10,14,17,21,23,25-28,35H,2-3,9,11-13,15H2,1,4-8H3/t17-,21+,23+,25-,26+,27+,28-,29-,30-/m1/s1
InChIKey: InChIKey=GFJLYOYUCCNCHS-XAOZSVRPSA-N
Formula: C30H42O10
Molecular Weight: 562.649638
Exact Mass: 562.277798
NMR Solvent: C6D6
MHz:
Calibration:
NMR references: 13C - Williams, R.B., Norris, A., Miller, J.S., Birkinshaw, C., Ratovoson, F., Andriantsiferana, R., Rasamison, V.E., Kingston, D.G. J Nat Prod (2007) 70, 206-9
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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) | 27.1 |
| 2 (CH) | 66.4 |
| 3 (CH) | 121.9 |
| 4 (C) | 145.7 |
| 5 (C) | 54.3 |
| 6 (CH) | 75 |
| 7 (CH) | 75.6 |
| 8 (CH) | 41.9 |
| 9 (C) | 39.1 |
| 10 (CH) | 36.4 |
| 11 (CH2) | 29.2 |
| 12 (CH2) | 24.2 |
| 13 (C) | 144.8 |
| 14 (CH) | 140.9 |
| 15 (CH2) | 112 |
| 16 (CH2) | 116.6 |
| 17 (CH3) | 11.3 |
| 18 (CH) | 96.1 |
| 19 (CH) | 98.7 |
| 20 (CH3) | 25.6 |
| 2a (C) | 172.5 |
| 2b (CH2) | 36.2 |
| 2c (CH2) | 18.8 |
| 2d (CH3) | 13.5 |
| 7a (C) | 171.2 |
| 7b (CH3) | 20.8 |
| 18a (C) | 169.7 |
| 18b (CH3) | 20.8 |
| 19a (C) | 168.9 |
| 19b (CH3) | 21.4 |
