Spektraris NMR
Caseanigrescen B
Common Name: Caseanigrescen B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O9/c1-8-10-22(31)36-19-13-20-25(34-17(5)29)37-26(35-18(6)30)28(20)21(14-19)27(7,12-11-15(3)9-2)16(4)23(32)24(28)33/h9,13,16,19,21,23-26,32-33H,2-3,8,10-12,14H2,1,4-7H3/t16-,19+,21+,23-,24+,25+,26-,27-,28-/m1/s1
InChIKey: InChIKey=FACSSBRLFWVHQA-OISZFCHFSA-N
Formula: C28H40O9
Molecular Weight: 520.61288
Exact Mass: 520.267233
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) | 27.2 |
| 2 (CH) | 66.5 |
| 3 (CH) | 122 |
| 4 (C) | 145.4 |
| 5 (C) | 53.5 |
| 6 (CH) | 77.1 |
| 7 (CH) | 72.8 |
| 8 (CH) | 43.3 |
| 9 (C) | 38.8 |
| 10 (CH) | 36.5 |
| 11 (CH2) | 29.5 |
| 12 (CH2) | 24.3 |
| 13 (C) | 145.3 |
| 14 (CH) | 140.9 |
| 15 (CH2) | 112.1 |
| 16 (CH2) | 116.2 |
| 17 (CH3) | 11.3 |
| 18 (CH) | 96.2 |
| 19 (CH) | 99 |
| 20 (CH3) | 25.7 |
| 2a (C) | 172.4 |
| 2b (CH2) | 36.2 |
| 2c (CH2) | 18.8 |
| 2d (CH3) | 13.5 |
| 18a (C) | 170.3 |
| 18b (CH3) | 20.7 |
| 19a (C) | 169.2 |
| 19b (CH3) | 21.4 |
