Spektraris NMR
Sandrapins D
Common Name: Sandrapins D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H44O14/c1-11-16(2)31(42)48-24-28(46-18(4)37)33(6,7)21(14-22(39)44-10)34(8)25(40)23-17(3)36(50-29(24)34)30(47-19(5)38)32(43)49-27(20-12-13-45-15-20)35(36,9)26(23)41/h11-13,15,21,23-24,26-30,41H,3,14H2,1-2,4-10H3/b16-11+/t21-,23-,24-,26-,27-,28-,29-,30+,34-,35-,36+/m0/s1
InChIKey: InChIKey=JTROEEVVYGRQMU-MSMBMIHKSA-N
Formula: C36H44O14
Molecular Weight: 700.727554
Exact Mass: 700.273106
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) | 77.3 |
| 2 (CH) | 69 |
| 3 (CH) | 74.3 |
| 4 (C) | 40.2 |
| 5 (CH) | 41.4 |
| 6 (CH2) | 29.9 |
| 7 (C) | 175.1 |
| 8 (C) | 140.3 |
| 9 (C) | 206 |
| 10 (C) | 55.1 |
| 11 (CH) | 70.9 |
| 12 (CH) | 75.9 |
| 13 (C) | 52.6 |
| 14 (C) | 89.9 |
| 15 (CH) | 68.9 |
| 16 (C) | 166 |
| 17 (CH) | 79.6 |
| 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) | 115.7 |
| 2a (C) | 167.8 |
| 2b (C) | 126.9 |
| 2c (CH) | 141.3 |
| 2d (CH3) | 14.7 |
| 2e (CH3) | 11.7 |
| 3a (C) | 169.9 |
| 3b (CH3) | 20.7 |
| 7a (CH3) | 52.3 |
| 15a (C) | 169.7 |
| 15b (CH3) | 20 |
