Spektraris NMR
(13S)-6α,7β-Diacetoxy-2α-isobutyryloxy-4α,-18-epoxyneoclerodan-19-al 16,15-lactone
Common Name: (13S)-6α,7β-Diacetoxy-2α-isobutyryloxy-4α,-18-epoxyneoclerodan-19-al 16,15-lactone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O11/c1-14(2)22(31)38-27-11-19-25(6,9-7-18-8-10-34-23(18)32)15(3)20(36-16(4)29)21(37-17(5)30)28(19,24(33)39-27)26(12-27)13-35-26/h14-15,18-21H,7-13H2,1-6H3/t15-,18-,19-,20-,21+,25+,26+,27-,28+/m1/s1
InChIKey: InChIKey=GJFLJDMIWJVOAI-BFSJAWFJSA-N
Formula: C28H38O11
Molecular Weight: 550.595808
Exact Mass: 550.241412
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rodriguez, B., de la Torre, M.C., Simmonds, M.S., Blaney, W.M. J Nat Prod (1999) 62, 594-600
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) | 28.7 |
| 2 (C) | 70 |
| 3 (CH2) | 37.6 |
| 4 (C) | 61.6 |
| 5 (C) | 54.7 |
| 6 (CH) | 72.9 |
| 7 (CH) | 73.4 |
| 8 (CH) | 39.6 |
| 9 (C) | 39.5 |
| 10 (CH) | 44.7 |
| 11 (CH2) | 35.3 |
| 12 (CH2) | 23.5 |
| 13 (CH) | 39.3 |
| 14 (CH2) | 26.7 |
| 15 (CH2) | 66.5 |
| 16 (C) | 178.9 |
| 17 (CH3) | 10.6 |
| 18 (CH2) | 50 |
| 19 (C) | 202.4 |
| 20 (CH3) | 19.9 |
| 2a (C) | 176.6 |
| 2b (CH) | 34 |
| 2c (CH3) | 18.8 |
| 2d (CH3) | 18.8 |
| 6a (C) | 170.3 |
| 6b (CH3) | 20.6 |
| 7a (C) | 169.5 |
| 7b (CH3) | 20.5 |
