Spektraris NMR
Tagalsins J
Common Name: Tagalsins J
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H58O3/c1-9-34(3)19-21-36(5)27(25-34)14-17-39(8)30(36)11-12-32(42)40(39)18-15-28-33(43-40)29(41)23-31-37(6)22-20-35(4,10-2)24-26(37)13-16-38(28,31)7/h9-10,26-27,30-31H,1-2,11-25H2,3-8H3/t26-,27-,30+,31+,34-,35-,36-,37-,38+,39-,40-/m0/s1
InChIKey: InChIKey=XEYWZJNHBIZTAF-NLVUXJTISA-N
Formula: C40H58O3
Molecular Weight: 586.888214
Exact Mass: 586.438596
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Zhang, Y., Lu, Y., Mao, L., Proksch, P., Lin, W. Org Lett (2005) 7, 3037-40
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Dolabranes; 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) | 35.2 |
| 2 (C) | 191.5 |
| 3 (C) | 146.1 |
| 4 (C) | 138 |
| 5 (C) | 38.4 |
| 6 (CH2) | 37.3 |
| 7 (CH2) | 26.7 |
| 8 (CH) | 41.3 |
| 9 (C) | 38 |
| 10 (CH) | 54 |
| 11 (CH2) | 33.9 |
| 12 (CH2) | 31.6 |
| 13 (C) | 36.2 |
| 14 (CH2) | 38.9 |
| 15 (CH) | 150.9 |
| 16 (CH2) | 108.9 |
| 17 (CH3) | 23 |
| 18 (CH3) | 13.7 |
| 19 (CH3) | 33.1 |
| 20 (CH2) | 20.2 |
| 1' (CH2) | 21.7 |
| 2' (CH2) | 36.3 |
| 3' (C) | 213 |
| 4' (C) | 86.2 |
| 5' (C) | 43.7 |
| 6' (CH2) | 25.9 |
| 7' (CH2) | 23.8 |
| 8' (CH) | 32.8 |
| 9' (C) | 37.4 |
| 10' (CH) | 52.1 |
| 11' (CH2) | 37 |
| 12' (CH2) | 32.2 |
| 13' (C) | 36.4 |
| 14' (CH2) | 40.2 |
| 15' (CH) | 151.1 |
| 16' (CH2) | 108.8 |
| 17' (CH3) | 22.4 |
| 18' (CH3) | 14.2 |
| 19' (CH3) | 26.6 |
| 20' (CH2) | 20.1 |
