Spektraris NMR
Barbatin B
Common Name: Barbatin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H38O8/c1-21-12-11-17-24-31(21,2)27(40-29(37)22-13-7-5-8-14-22)28(41-30(38)23-15-9-6-10-16-23)33(4)32(24,3)25(35)18-34(42-33)19-26(36)39-20-34/h5-10,13-16,24-25,27-28,35H,1,11-12,17-20H2,2-4H3/t24-,25-,27-,28-,31-,32-,33-,34-/m0/s1
InChIKey: InChIKey=XDBXJSPSWNIIHW-RJGRQJGLSA-N
Formula: C34H38O8
Molecular Weight: 574.662009
Exact Mass: 574.256668
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Dai, S.J., Tao, J.Y., Liu, K., Jiang, Y.T., Shen, L. Phytochemistry (2006) 67, 1326-30
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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) | 22.5 |
| 2 (CH2) | 28.6 |
| 3 (CH2) | 32.9 |
| 4 (C) | 154.6 |
| 5 (C) | 46.1 |
| 6 (CH) | 74.1 |
| 7 (CH) | 67.7 |
| 8 (C) | 85 |
| 9 (C) | 43.8 |
| 10 (CH) | 43.6 |
| 11 (CH) | 74.5 |
| 12 (CH2) | 31.2 |
| 13 (C) | 77.9 |
| 14 (CH2) | 42.4 |
| 15 (C) | 174.3 |
| 16 (CH2) | 79.2 |
| 17 (CH3) | 16.5 |
| 18 (CH2) | 104.9 |
| 19 (CH3) | 17.7 |
| 20 (CH3) | 20.2 |
| 1' (C) | 166.5 |
| 2' (C) | 128.6 |
| 3' (CH) | 129.9 |
| 4' (CH) | 128.9 |
| 5' (CH) | 133.1 |
| 6' (CH) | 128.9 |
| 7' (CH) | 129.9 |
| 1'' (C) | 167.8 |
| 2'' (C) | 129.6 |
| 3'' (CH) | 129.7 |
| 4'' (CH) | 128.4 |
| 5'' (CH) | 133.6 |
| 6'' (CH) | 128.4 |
| 7'' (CH) | 129.7 |
