Spektraris NMR
Sandrapins E
Common Name: Sandrapins E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H42O14/c1-15(2)30(41)47-23-27(45-17(4)36)32(6,7)20(13-21(38)43-10)33(8)24(39)22-16(3)35(49-28(23)33)29(46-18(5)37)31(42)48-26(19-11-12-44-14-19)34(35,9)25(22)40/h11-12,14,20,22-23,25-29,40H,1,3,13H2,2,4-10H3/t20-,22-,23-,25-,26-,27-,28-,29+,33-,34-,35+/m0/s1
InChIKey: InChIKey=QGHREOOLOVVJJM-AXEVETQCSA-N
Formula: C35H42O14
Molecular Weight: 686.700937
Exact Mass: 686.257456
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ismail, I.S., Ito, H., Hatano, T., Taniguchi, S., Yoshida, T. Chem Pharm Bull (2004) 52, 1145-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Limonoids; 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) | 77.1 |
| 2 (CH) | 69.6 |
| 3 (CH) | 74.1 |
| 4 (C) | 40.3 |
| 5 (CH) | 41.4 |
| 6 (CH2) | 29.9 |
| 7 (C) | 175 |
| 8 (C) | 140.2 |
| 9 (C) | 205.9 |
| 10 (C) | 55.2 |
| 11 (CH) | 70.9 |
| 12 (CH) | 76 |
| 13 (C) | 52.6 |
| 14 (C) | 90 |
| 15 (CH) | 68.9 |
| 16 (C) | 166 |
| 17 (CH) | 79.7 |
| 18 (CH3) | 10.7 |
| 19 (CH3) | 18.8 |
| 20 (C) | 121 |
| 21 (CH) | 140.5 |
| 22 (CH) | 109.3 |
| 23 (CH) | 143.1 |
| 28 (CH3) | 17.8 |
| 29 (CH3) | 29.1 |
| 30 (CH2) | 115.8 |
| 2a (C) | 167.4 |
| 2b (C) | 128.8 |
| 2c (CH2) | 135.1 |
| 2d (CH3) | 18 |
| 3a (C) | 169.9 |
| 3b (CH3) | 20.7 |
| 7a (CH3) | 52.3 |
| 15a (C) | 169.7 |
| 15b (CH3) | 20.3 |
