Spektraris NMR
Caseargrewiins A
Common Name: Caseargrewiins A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H44O8/c1-10-18(4)11-12-29(8)19(5)14-25(34-9)30-23(27(35-20(6)31)38-28(30)36-21(7)32)15-22(16-24(29)30)37-26(33)13-17(2)3/h10,15,17,19,22,24-25,27-28H,1,4,11-14,16H2,2-3,5-9H3/t19-,22+,24+,25+,27+,28-,29-,30-/m0/s1
InChIKey: InChIKey=OSFRHUJJEKKRCH-GTMUTZHESA-N
Formula: C30H44O8
Molecular Weight: 532.66671
Exact Mass: 532.303618
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kanokmedhakul, S., Kanokmedhakul, K., Kanarsa, T., Buayairaksa, M. J Nat Prod (2005) 68, 183-8
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 (CH) | 66.3 |
| 3 (CH) | 121.3 |
| 4 (C) | 146 |
| 5 (C) | 53.1 |
| 6 (CH) | 81.9 |
| 7 (CH2) | 31.1 |
| 8 (CH) | 36.9 |
| 9 (C) | 37.5 |
| 10 (CH) | 36.5 |
| 11 (CH2) | 27.8 |
| 12 (CH2) | 23.8 |
| 13 (C) | 145.1 |
| 14 (CH) | 140.5 |
| 15 (CH2) | 112.2 |
| 16 (CH2) | 115.6 |
| 17 (CH3) | 15.9 |
| 18 (CH) | 96.2 |
| 19 (CH) | 98.4 |
| 20 (CH3) | 25.5 |
| 2a (C) | 172.5 |
| 2b (CH2) | 43.7 |
| 2c (CH) | 26.1 |
| 2d (CH3) | 22.4 |
| 2ca (CH3) | 22.3 |
| 6a (CH3) | 57.1 |
| 18a (C) | 170.2 |
| 18b (CH3) | 21.6 |
| 19a (C) | 169.8 |
| 19b (CH3) | 21.3 |
