Spektraris NMR
Casearborin D
Common Name: Casearborin D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H38O9/c1-7-17(2)12-13-30(6)18(3)14-26(35)31-24(28(37-19(4)32)40-29(31)38-20(5)33)15-23(16-25(30)31)39-27(36)21-8-10-22(34)11-9-21/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=BTSDTWZLDJUDMR-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) | 27.2 |
| 2 (CH) | 67.1 |
| 3 (CH) | 122.2 |
| 4 (C) | 145.4 |
| 5 (C) | 53.9 |
| 6 (CH) | 73 |
| 7 (CH2) | 37.5 |
| 8 (CH) | 36.9 |
| 9 (C) | 37.9 |
| 10 (CH) | 37.3 |
| 11 (CH2) | 30.6 |
| 12 (CH) | 129.3 |
| 13 (C) | 135.9 |
| 14 (CH) | 141.5 |
| 15 (CH2) | 111.3 |
| 16 (CH3) | 12.2 |
| 17 (CH3) | 15.8 |
| 18 (CH) | 96 |
| 19 (CH) | 97.5 |
| 20 (CH3) | 25.3 |
| 2a (C) | 166.2 |
| 2b (C) | 122.4 |
| 2c (CH) | 115.6 |
| 2d (CH) | 132.2 |
| 2e (C) | 161.3 |
| 2f (CH) | 132.2 |
| 2g (CH) | 115.6 |
| 18a (C) | 170.8 |
| 18b (CH3) | 21.5 |
| 19a (C) | 170.1 |
| 19b (CH3) | 21.9 |
