Spektraris NMR
Jatrophane 3
Common Name: Jatrophane 3
Synonyms: Jatrophane 3
CAS Registry Number:
InChI: InChI=1S/C43H53NO14/c1-23(2)38(49)55-34-25(4)33(53-26(5)45)31-36(56-39(50)29-15-12-11-13-16-29)42(10,58-28(7)47)22-43(31,52)35(54-27(6)46)24(3)18-19-41(8,9)37(32(34)48)57-40(51)30-17-14-20-44-21-30/h11-21,23-24,31-37,48,52H,4,22H2,1-3,5-10H3/b19-18+/t24-,31-,32+,33-,34-,35-,36+,37+,42+,43+/m0/s1
InChIKey: InChIKey=HCOFSOQJSKXVMH-SDPQPQNCSA-N
Formula: C43H53N1O14
Molecular Weight: 807.880916
Exact Mass: 807.346605
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) | 49.7 |
| 2 (C) | 88.5 |
| 3 (CH) | 80.5 |
| 4 (CH) | 44.8 |
| 5 (CH) | 71.9 |
| 6 (C) | 144 |
| 7 (CH) | 68.1 |
| 8 (CH) | 70.3 |
| 9 (CH) | 86.8 |
| 10 (C) | 40.4 |
| 11 (CH) | 133.8 |
| 12 (CH) | 131.5 |
| 13 (CH) | 37.5 |
| 14 (CH) | 79.4 |
| 15 (C) | 84.4 |
| 16 (CH3) | 23.6 |
| 17 (CH2) | 109.1 |
| 18 (CH3) | 27.5 |
| 19 (CH3) | 23 |
| 20 (CH3) | 23.5 |
| 2a (C) | 171.1 |
| 2b (CH3) | 22.5 |
| 3a (C) | 164.8 |
| 3b (C) | 130.1 |
| 3c (CH) | 129.6 |
| 3d (CH) | 128.4 |
| 3e (CH) | 133.1 |
| 3f (CH) | 128.4 |
| 3g (CH) | 129.6 |
| 5a (C) | 170.4 |
| 5b (CH3) | 21.1 |
| 7a (C) | 174.1 |
| 7b (CH) | 33.5 |
| 7c (CH3) | 19.1 |
| 7ba (CH3) | 17.4 |
| 9a (C) | 165.7 |
| 9b (C) | 125 |
| 9c (CH) | 151.6 |
| 9d (CH) | 154 |
| 9e (CH) | 123.3 |
| 9f (CH) | 137.6 |
| 14a (C) | 168.5 |
| 14b (CH3) | 20.5 |
