Spektraris NMR
Casearborin E
Common Name: Casearborin E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H40O10/c1-8-18(2)13-14-32(7)19(3)15-28(42-29(38)23-9-11-24(37)12-10-23)33-26(16-25(17-27(32)33)39-20(4)34)30(40-21(5)35)43-31(33)41-22(6)36/h8-13,16,19,25,27-28,30-31,37H,1,14-15,17H2,2-7H3/b18-13+/t19-,25+,27+,28+,30+,31-,32-,33-/m1/s1
InChIKey: InChIKey=NVVFTAMNEDAOEH-MYSRHRGASA-N
Formula: C33H40O10
Molecular Weight: 596.665964
Exact Mass: 596.262148
NMR Solvent: C6D6
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) | 27.1 |
| 2 (CH) | 66.9 |
| 3 (CH) | 123.2 |
| 4 (C) | 144.6 |
| 5 (C) | 52.4 |
| 6 (CH) | 74.7 |
| 7 (CH2) | 33.2 |
| 8 (CH) | 36 |
| 9 (C) | 38.1 |
| 10 (CH) | 38 |
| 11 (CH2) | 30.9 |
| 12 (CH) | 129.9 |
| 13 (C) | 136.2 |
| 14 (CH) | 141.8 |
| 15 (CH2) | 111.1 |
| 16 (CH3) | 12.1 |
| 17 (CH3) | 15.5 |
| 18 (CH) | 96.3 |
| 19 (CH) | 98.5 |
| 20 (CH3) | 25.1 |
| 2a (C) | 170.7 |
| 2b (CH3) | 21.9 |
| 6a (C) | 166.4 |
| 6b (C) | 121.6 |
| 6c (CH) | 116.4 |
| 6d (CH) | 133 |
| 6e (C) | 163.5 |
| 6f (CH) | 133 |
| 6g (CH) | 116.4 |
| 18a (C) | 170.6 |
| 18b (CH3) | 20.9 |
| 19a (C) | 169.8 |
| 19b (CH3) | 20.8 |
