Spektraris NMR
Javanicoside E
Common Name: Javanicoside E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H50O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h10,13-14,16,18-19,22-29,31,37,41-45H,8-9,11-12H2,1-7H3/t13?,14-,16-,18+,19+,22+,23-,24+,25+,26+,27+,28+,29-,31+,34-,35+,36-/m0/s1
InChIKey: InChIKey=RNORYGZHCHYTFY-PXHAWNDJSA-N
Formula: C36H50O18
Molecular Weight: 770.772819
Exact Mass: 770.299715
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Kim, I.H., Takashima, S., Hitotsuyanagi, Y., Hasuda, T., Takeya, K. J Nat Prod (2004) 67, 863-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Picrasanes; 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 (CH) | 129.1 |
| 2 (C) | 148.9 |
| 3 (C) | 194.5 |
| 4 (CH) | 41.4 |
| 5 (CH) | 43.7 |
| 6 (CH2) | 30 |
| 7 (CH) | 83.8 |
| 8 (C) | 46.7 |
| 9 (CH) | 40.6 |
| 10 (C) | 39.6 |
| 11 (CH) | 73.6 |
| 12 (CH) | 75.9 |
| 13 (C) | 82.7 |
| 14 (CH) | 50.2 |
| 15 (CH) | 68.2 |
| 16 (C) | 168.2 |
| 18 (CH3) | 12.5 |
| 19 (CH3) | 17.9 |
| 20 (CH2) | 73.7 |
| 21 (C) | 171.2 |
| 1' (CH) | 102 |
| 2' (CH) | 74.7 |
| 3' (CH) | 78.5 |
| 4' (CH) | 71.3 |
| 5' (CH) | 79 |
| 6' (CH2) | 62.3 |
| 15a (C) | 167.5 |
| 15b (CH2) | 36.8 |
| 15c (CH) | 39.5 |
| 15d (C) | 83.8 |
| 15e (CH3) | 22.2 |
| 15f (CH3) | 23.5 |
| 15ca (CH3) | 14.5 |
| 15da (C) | 170 |
| 15db (CH3) | 22.1 |
| 21a (CH3) | 52.4 |
