Spektraris NMR
Caseanigrescen D
Common Name: Caseanigrescen D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O8/c1-8-10-24(32)35-20-14-21-25(33-18(5)29)36-26(34-19(6)30)28(21)22(15-20)27(7,12-11-16(3)9-2)17(4)13-23(28)31/h9,14,17,20,22-23,25-26,31H,2-3,8,10-13,15H2,1,4-7H3/t17-,20+,22+,23+,25+,26-,27-,28-/m1/s1
InChIKey: InChIKey=OYLJTRVIXSOCPW-MGZSJDQHSA-N
Formula: C28H40O8
Molecular Weight: 504.613475
Exact Mass: 504.272318
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) | 66.5 |
| 3 (CH) | 121.4 |
| 4 (C) | 146.4 |
| 5 (C) | 54.1 |
| 6 (CH) | 72.8 |
| 7 (CH2) | 36.8 |
| 8 (CH) | 36.8 |
| 9 (C) | 37.4 |
| 10 (CH) | 37.1 |
| 11 (CH2) | 28.3 |
| 12 (CH2) | 24.2 |
| 13 (C) | 145.6 |
| 14 (CH) | 140.8 |
| 15 (CH2) | 112.2 |
| 16 (CH2) | 115.9 |
| 17 (CH3) | 15.6 |
| 18 (CH) | 96.1 |
| 19 (CH) | 98.3 |
| 20 (CH3) | 25.2 |
| 2a (C) | 172.4 |
| 2b (CH2) | 36.2 |
| 2c (CH2) | 18.8 |
| 2d (CH3) | 13.5 |
| 18a (C) | 169.6 |
| 18b (CH3) | 20.7 |
| 19a (C) | 169.1 |
| 19b (CH3) | 21.5 |
