Spektraris NMR
Caseargrewiins I
Common Name: Caseargrewiins I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H44O8/c1-8-10-11-12-26(34)37-22-16-23-27(35-20(5)31)38-28(36-21(6)32)30(23)24(17-22)29(7,14-13-18(3)9-2)19(4)15-25(30)33/h9,13,16,19,22,24-25,27-28,33H,2,8,10-12,14-15,17H2,1,3-7H3/b18-13-/t19-,22+,24+,25+,27+,28-,29-,30-/m1/s1
InChIKey: InChIKey=OWZBTGIYKSYHIP-AHVFBGDZSA-N
Formula: C30H44O8
Molecular Weight: 532.66671
Exact Mass: 532.303618
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kanokmedhakul, S., Kanokmedhakul, K., Buayairaksa, M. J Nat Prod (2007) 70, 1122-6
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) | 26.8 |
| 2 (CH) | 66.2 |
| 3 (CH) | 121.6 |
| 4 (C) | 145.3 |
| 5 (C) | 53.5 |
| 6 (CH) | 72.9 |
| 7 (CH2) | 37.1 |
| 8 (CH) | 36.5 |
| 9 (C) | 37.7 |
| 10 (CH) | 36.7 |
| 11 (CH2) | 29.1 |
| 12 (CH) | 126.8 |
| 13 (C) | 133.4 |
| 14 (CH) | 133.4 |
| 15 (CH2) | 114.2 |
| 16 (CH3) | 20.3 |
| 17 (CH3) | 15.6 |
| 18 (CH) | 95.8 |
| 19 (CH) | 97.5 |
| 20 (CH3) | 24.9 |
| 2a (C) | 173.3 |
| 2b (CH2) | 34.5 |
| 2c (CH2) | 31.1 |
| 2d (CH2) | 24.8 |
| 2e (CH2) | 22.2 |
| 2f (CH3) | 13.9 |
| 18a (C) | 170.2 |
| 18b (CH3) | 21.4 |
| 19a (C) | 169.3 |
| 19b (CH3) | 21.2 |
