Spektraris NMR
Casearborin C
Common Name: Casearborin C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H38O9/c1-7-17(2)12-13-30(6)18(3)14-26(39-27(36)21-8-10-22(34)11-9-21)31-24(15-23(35)16-25(30)31)28(37-19(4)32)40-29(31)38-20(5)33/h7-12,15,18,23,25-26,28-29,34-35H,1,13-14,16H2,2-6H3/b17-12+/t18-,23+,25+,26+,28+,29-,30-,31-/m1/s1
InChIKey: InChIKey=CIQOXQMVAFIWID-VICZHGOXSA-N
Formula: C31H38O9
Molecular Weight: 554.629206
Exact Mass: 554.251583
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Beutler, J.A., McCall, K.L., Herbert, K., Herald, D.L., Pettit, G.R., Johnson, T., Shoemaker, R.H., Boyd, M.R. J Nat Prod (2000) 63, 657-61
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) | 29.6 |
| 2 (CH) | 64 |
| 3 (CH) | 126.8 |
| 4 (C) | 142.2 |
| 5 (C) | 52.1 |
| 6 (CH) | 74.6 |
| 7 (CH2) | 33.4 |
| 8 (CH) | 36.3 |
| 9 (C) | 37.9 |
| 10 (CH) | 36.7 |
| 11 (CH2) | 30.6 |
| 12 (CH) | 129.3 |
| 13 (C) | 125.9 |
| 14 (CH) | 141.4 |
| 15 (CH2) | 111.3 |
| 16 (CH3) | 12.2 |
| 17 (CH3) | 15.7 |
| 18 (CH) | 95.8 |
| 19 (CH) | 98 |
| 20 (CH3) | 25.2 |
| 6a (C) | 166.1 |
| 6b (C) | 121.5 |
| 6c (CH) | 115.8 |
| 6d (CH) | 132.5 |
| 6e (C) | 161.6 |
| 6f (CH) | 132.5 |
| 6g (CH) | 115.8 |
| 18a (C) | 171 |
| 18b (CH3) | 21.5 |
| 19a (C) | 170.4 |
| 19b (CH3) | 22 |
