Spektraris NMR
Jatrophane 5
Common Name: Jatrophane 5
Synonyms: Jatrophane 5
CAS Registry Number:
InChI: InChI=1S/C41H49NO14/c1-22-17-18-39(7,8)36(55-38(49)29-16-13-19-42-20-29)31(47)33(52-25(4)44)23(2)32(51-24(3)43)30-35(54-37(48)28-14-11-10-12-15-28)40(9,56-27(6)46)21-41(30,50)34(22)53-26(5)45/h10-20,22,30-36,47,50H,2,21H2,1,3-9H3/b18-17+/t22-,30-,31+,32-,33-,34-,35+,36+,40+,41+/m0/s1
InChIKey: InChIKey=GLYDSECXZWCLMS-RWMROPJHSA-N
Formula: C41H49N1O14
Molecular Weight: 779.827681
Exact Mass: 779.315305
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Jakupovic, J., Morgenstern, T., Bittner, M., Silva, M. Phytochemistry (1998) 47, 1601-9
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Jatrophanes; 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) | 49.4 |
| 2 (C) | 88.5 |
| 3 (CH) | 80.7 |
| 4 (CH) | 44.7 |
| 5 (CH) | 71.9 |
| 6 (C) | 143.3 |
| 7 (CH) | 69.2 |
| 8 (CH) | 70.1 |
| 9 (CH) | 86.2 |
| 10 (C) | 40.4 |
| 11 (CH) | 133.8 |
| 12 (CH) | 131.6 |
| 13 (CH) | 37.5 |
| 14 (CH) | 79.4 |
| 15 (C) | 84.4 |
| 16 (CH3) | 23.6 |
| 17 (CH2) | 109 |
| 18 (CH3) | 27.1 |
| 19 (CH3) | 23.1 |
| 20 (CH3) | 23.5 |
| 2a (C) | 171.1 |
| 2b (CH3) | 22.5 |
| 3a (C) | 164.9 |
| 3b (C) | 129.9 |
| 3c (CH) | 129.7 |
| 3d (CH) | 128.4 |
| 3e (CH) | 133.2 |
| 3f (CH) | 128.4 |
| 3g (CH) | 129.7 |
| 5a (C) | 170.4 |
| 5b (CH3) | 21.1 |
| 7a (C) | 168.5 |
| 7b (CH3) | 20.5 |
| 9a (C) | 165.6 |
| 9b (C) | 125 |
| 9c (CH) | 151.4 |
| 9d (CH) | 154.1 |
| 9e (CH) | 123.3 |
| 9f (CH) | 137.3 |
| 14a (C) | 168 |
| 14b (CH3) | 20.2 |
