Spektraris NMR
Rumphioside E teracetate
Common Name: Rumphioside E teracetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H54O20/c1-17(40)51-16-24-28(52-18(2)41)29(53-19(3)42)30(54-20(4)43)34(56-24)58-27(39(47)31(55-21(5)44)35(49-9)59-36(39)50-10)15-37(6)23-14-26(57-33(23)46)38(7)22(32(45)48-8)12-11-13-25(37)38/h12,23-31,34-36,47H,11,13-16H2,1-10H3/t23-,24+,25+,26-,27?,28+,29-,30+,31?,34-,35?,36?,37-,38+,39?/m0/s1
InChIKey: InChIKey=ONVAYUYWVYCTAN-YSYMMMHZSA-N
Formula: C39H54O20
Molecular Weight: 842.835599
Exact Mass: 842.320844
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Martin, T.S., Ohtani, K., Kasai, R., Yamasaki, K. Phytochemistry (1995) 40, 1729-36
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) | 16.3 |
| 2 (CH2) | 24.1 |
| 3 (CH) | 142.4 |
| 4 (C) | 134.1 |
| 5 (C) | 39.3 |
| 6 (CH) | 83 |
| 7 (CH2) | 29.3 |
| 8 (CH) | 45.8 |
| 9 (C) | 38.6 |
| 10 (CH) | 46.7 |
| 11 (CH2) | 40.5 |
| 12 (CH) | 74.8 |
| 13 (C) | 83 |
| 14 (CH) | 76.9 |
| 15 (CH) | 108.6 |
| 16 (CH) | 108.1 |
| 17 (C) | 179 |
| 18 (C) | 166.7 |
| 19 (CH3) | 27.3 |
| 20 (CH3) | 20.6 |
| 1' (CH) | 99.4 |
| 2' (CH) | 71.7 |
| 3' (CH) | 72.9 |
| 4' (CH) | 68.7 |
| 5' (CH) | 71.9 |
| 6' (CH2) | 62.1 |
| 14a (C) | 170.5 |
| 14b (CH3) | 20.9 |
| 15a (CH3) | 54.4 |
| 16a (CH3) | 56 |
| 18a (CH3) | 51.7 |
| 2'b (C) | 170.1 |
| 2'c (CH3) | 20.7 |
| 3'b (C) | 169.6 |
| 3'c (CH3) | 20.6 |
| 4'b (C) | 169.6 |
| 4'c (CH3) | 20.6 |
| 6'b (C) | 161.1 |
| 6'c (CH3) | 20.6 |
