Spektraris NMR
nigaichigoside F1
Common Name: nigaichigoside F1
Synonyms: nigaichigoside F1
CAS Registry Number:
InChI: InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,31+,32+,33-,34-,35-,36+/m1/s1
InChIKey: InChIKey=WKKBYJLXSKPKSC-JVJIQXRHSA-N
Formula: C36H58O11
Molecular Weight: 666.84051
Exact Mass: 666.397913
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Durham, D.G., Liu, X.J., Richards, R.M.E. Phytochemistry (1994) 36, 1469-72
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 47.9 |
| 2 (CH) | 68.9 |
| 3 (CH) | 78.2 |
| 4 (C) | 43.6 |
| 5 (CH) | 48.5 |
| 6 (CH2) | 18.7 |
| 7 (CH2) | 33.1 |
| 8 (C) | 40.6 |
| 9 (CH) | 47.9 |
| 10 (C) | 38.3 |
| 11 (CH2) | 24.1 |
| 12 (CH) | 128.1 |
| 13 (C) | 139.2 |
| 14 (C) | 42.1 |
| 15 (CH2) | 29.1 |
| 16 (CH2) | 26 |
| 17 (C) | 48.5 |
| 18 (CH) | 54.3 |
| 19 (C) | 72.6 |
| 20 (CH) | 42.1 |
| 21 (CH2) | 26.6 |
| 22 (CH2) | 37.7 |
| 23 (CH2) | 66.5 |
| 24 (CH3) | 14.3 |
| 25 (CH3) | 17.5 |
| 26 (CH3) | 17.5 |
| 27 (CH3) | 24.5 |
| 28 (C) | 177 |
| 29 (CH3) | 27 |
| 30 (CH3) | 16.7 |
| 1' (CH) | 95.7 |
| 2' (CH) | 73.9 |
| 3' (CH) | 78.8 |
| 4' (CH) | 71.1 |
| 5' (CH) | 79 |
| 6' (CH2) | 62.2 |
