Spektraris NMR
rel-18(S),19(R)-diacetoxy-18,19-epoxy-2(S)-(2ε-methyl-butanoyloxy)- 5(R),8(S),9(S),10(R)-cleroda-3,13(16),14-triene
Common Name: rel-18(S),19(R)-diacetoxy-18,19-epoxy-2(S)-(2ε-methyl-butanoyloxy)- 5(R),8(S),9(S),10(R)-cleroda-3,13(16),14-triene
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H42O7/c1-9-17(3)11-13-28(8)19(5)12-14-29-23(26(33-20(6)30)36-27(29)34-21(7)31)15-22(16-24(28)29)35-25(32)18(4)10-2/h9,15,18-19,22,24,26-27H,1,3,10-14,16H2,2,4-8H3/t18-,19-,22+,24+,26+,27-,28-,29-/m0/s1
InChIKey: InChIKey=SELKNUHSHRDLFR-CCGURUJDSA-N
Formula: C29H42O7
Molecular Weight: 502.640687
Exact Mass: 502.293054
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Gibbons, S., Gray, A.I., Waterman, P.G. Phytochemistry (1996) 41, 565-70
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) | 26.2 |
| 2 (CH) | 66.4 |
| 3 (CH) | 120.5 |
| 4 (C) | 145.4 |
| 5 (C) | 49.4 |
| 6 (CH2) | 29.4 |
| 7 (CH2) | 27.3 |
| 8 (CH) | 37.3 |
| 9 (C) | 37.3 |
| 10 (CH) | 34.3 |
| 11 (CH2) | 28.2 |
| 12 (CH2) | 23.7 |
| 13 (C) | 147.3 |
| 14 (CH) | 140.5 |
| 15 (CH2) | 112.1 |
| 16 (CH2) | 115.4 |
| 17 (CH3) | 15.8 |
| 18 (CH) | 94.5 |
| 19 (CH) | 99.6 |
| 20 (CH3) | 26.1 |
| 2a (C) | 175.9 |
| 2b (CH) | 41.3 |
| 2c (CH2) | 27.1 |
| 2d (CH3) | 11.7 |
| 2ba (CH3) | 16.7 |
| 18a (C) | 169.9 |
| 18b (CH3) | 21.2 |
| 19a (C) | 170.2 |
| 19b (CH3) | 21.3 |
