Spektraris NMR
Javanicosides I
Common Name: Javanicosides I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H42O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h6-7,12-13,15-16,18-24,26,28,33,35-38,40H,8-10H2,1-5H3/t12-,13+,15-,16-,18-,19+,20-,21-,22-,23-,24-,26+,28-,30+,31-,32+/m1/s1
InChIKey: InChIKey=MCEDXDRMVVMREW-FCODWIRGSA-N
Formula: C32H42O16
Molecular Weight: 682.667539
Exact Mass: 682.247285
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Kim, I.H., Hitotsuyanagi, Y., Takeya, K. Phytochemistry (2004) 65, 3167-73
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 (C) | 199.7 |
| 2 (C) | 146.2 |
| 3 (CH) | 124.8 |
| 4 (CH) | 31.4 |
| 5 (CH) | 44 |
| 6 (CH2) | 28.6 |
| 7 (CH) | 82.9 |
| 8 (C) | 46.6 |
| 9 (CH) | 36.8 |
| 10 (C) | 48.8 |
| 11 (CH) | 75 |
| 12 (CH) | 76.2 |
| 13 (C) | 82.9 |
| 14 (CH) | 50.5 |
| 15 (CH) | 68.7 |
| 16 (C) | 168.2 |
| 18 (CH3) | 18.8 |
| 19 (CH3) | 14.4 |
| 20 (CH2) | 73.5 |
| 21 (C) | 171.1 |
| 1' (CH) | 100.6 |
| 2' (CH) | 74.5 |
| 3' (CH) | 78.9 |
| 4' (CH) | 71.3 |
| 5' (CH) | 78 |
| 6' (CH2) | 62.3 |
| 15a (C) | 165.4 |
| 15b (CH) | 115.9 |
| 15c (C) | 158.5 |
| 15d (CH3) | 26.9 |
| 15ca (CH3) | 20.1 |
| 21a (CH3) | 52.2 |
