Spektraris NMR
Casearlucin I
Common Name: Casearlucin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H42O9/c1-9-15(3)22(32)14-28(8)17(5)11-24(33)29-21(26(35-18(6)30)38-27(29)36-19(7)31)12-20(13-23(28)29)37-25(34)16(4)10-2/h9,12,16-17,20,22-24,26-27,32-33H,1,3,10-11,13-14H2,2,4-8H3/t16?,17-,20+,22-,23+,24+,26+,27?,28-,29-/m0/s1
InChIKey: InChIKey=FVXRSGIAXHNGNZ-AIDBAKGGSA-N
Formula: C29H42O9
Molecular Weight: 534.639497
Exact Mass: 534.282883
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Sai Prakash, C.V., Hoch, J.M., Kingston, D.G. J Nat Prod (2002) 65, 100-7
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) | 26.7 |
| 2 (CH) | 66.2 |
| 3 (CH) | 121.9 |
| 4 (C) | 145.2 |
| 5 (C) | 53.9 |
| 6 (CH) | 73.6 |
| 7 (CH2) | 37.4 |
| 8 (CH) | 37.5 |
| 9 (C) | 38.6 |
| 10 (CH) | 41 |
| 11 (CH2) | 36.9 |
| 12 (CH) | 80.8 |
| 13 (C) | 145.9 |
| 14 (CH) | 135.5 |
| 15 (CH2) | 116.2 |
| 16 (CH2) | 117.3 |
| 17 (CH3) | 15.9 |
| 18 (CH) | 95.5 |
| 19 (CH) | 97.7 |
| 20 (CH3) | 26.8 |
| 2a (C) | 176.5 |
| 2b (CH) | 41.3 |
| 2c (CH2) | 26.9 |
| 2d (CH3) | 11.8 |
| 2ba (CH3) | 16.6 |
| 18a (C) | 170.2 |
| 18b (CH3) | 21.6 |
| 19a (C) | 170.2 |
| 19b (CH3) | 21.2 |
