Spektraris NMR
Terracinolide I
Common Name: Terracinolide I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H52O18/c1-17(2)33(47)54-32-27(49-19(4)39)31(51-21(6)41)35(10,11)15-13-18(3)28(46)38(48)26(30-37(32,56-24(9)44)16-14-25(45)53-30)29(50-20(5)40)36(12,55-23(8)43)34(38)52-22(7)42/h13,15,17-18,26-27,29-32,34,48H,14,16H2,1-12H3/b15-13+/t18-,26+,27-,29+,30+,31+,32+,34+,36-,37?,38+/m0/s1
InChIKey: InChIKey=ZSFBABZHSLZEEU-NWBYKHLPSA-N
Formula: C38H52O18
Molecular Weight: 796.810172
Exact Mass: 796.315365
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Jakupovic, J., Jeske, F., Morgenstern, T., Tsichritzis, F., Marco, J.A., Berendsohn, W. Phytochemistry (1998) 47, 1583-600
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 (CH) | 80.2 |
| 2 (C) | 89 |
| 3 (CH) | 77.8 |
| 4 (CH) | 43.6 |
| 5 (CH) | 72.3 |
| 6 (C) | 80.8 |
| 7 (CH) | 66.6 |
| 8 (CH) | 67.2 |
| 9 (CH) | 81.4 |
| 10 (C) | 39.9 |
| 11 (CH) | 135.8 |
| 12 (CH) | 129.4 |
| 13 (CH) | 43.9 |
| 14 (C) | 211 |
| 15 (C) | 84.6 |
| 16 (CH3) | 14.7 |
| 17 (CH2) | 25.3 |
| 18 (CH3) | 26 |
| 19 (CH3) | 22.5 |
| 20 (CH3) | 20.7 |
| 21 (CH2) | 28.7 |
| 22 (C) | 172.4 |
| 1a (C) | 170 |
| 1b (CH3) | 22.2 |
| 2a (C) | 170 |
| 2b (CH3) | 21 |
| 3a (C) | 169.8 |
| 3b (CH3) | 20.7 |
| 6a (C) | 169.6 |
| 6b (CH3) | 20.7 |
| 7a (C) | 174.4 |
| 7b (CH) | 34.1 |
| 7c (CH3) | 18.7 |
| 7ba (CH3) | 17.9 |
| 8a (C) | 169.1 |
| 8b (CH3) | 20.7 |
| 9a (C) | 169 |
| 9b (CH3) | 20.1 |
