Spektraris NMR
Tagalsins I
Common Name: Tagalsins I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H60O2/c1-9-34(3)21-23-36(5)27(25-34)15-18-38(7)29-17-20-40(42-30(29)11-12-31(36)38)33(41)14-13-32-37(6)24-22-35(4,10-2)26-28(37)16-19-39(32,40)8/h9-10,27-28,31-32H,1-2,11-26H2,3-8H3/t27-,28-,31+,32+,34-,35-,36-,37-,38+,39-,40-/m0/s1
InChIKey: InChIKey=XNJIBSNKGMLTOD-AONBEBCXSA-N
Formula: C40H60O2
Molecular Weight: 572.904691
Exact Mass: 572.459331
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) | 25.1 |
| 2 (CH2) | 34.1 |
| 3 (C) | 146.8 |
| 4 (C) | 112 |
| 5 (C) | 37.9 |
| 6 (CH2) | 37.8 |
| 7 (CH2) | 27.1 |
| 8 (CH) | 41.8 |
| 9 (C) | 36.4 |
| 10 (CH) | 52.3 |
| 11 (CH2) | 35.6 |
| 12 (CH2) | 31.9 |
| 13 (C) | 36.4 |
| 14 (CH2) | 39 |
| 15 (CH) | 151.5 |
| 16 (CH2) | 108.5 |
| 17 (CH3) | 23 |
| 18 (CH3) | 11.9 |
| 19 (CH3) | 33.5 |
| 20 (CH2) | 17.2 |
| 1' (CH2) | 20.7 |
| 2' (CH2) | 36.4 |
| 3' (C) | 213.4 |
| 4' (C) | 85.7 |
| 5' (C) | 43.5 |
| 6' (CH2) | 25.5 |
| 7' (CH2) | 23.9 |
| 8' (CH) | 33.1 |
| 9' (C) | 37.3 |
| 10' (CH) | 53 |
| 11' (CH2) | 37.2 |
| 12' (CH2) | 32.3 |
| 13' (C) | 36.7 |
| 14' (CH2) | 40.3 |
| 15' (CH) | 151.1 |
| 16' (CH2) | 108.8 |
| 17' (CH3) | 22.4 |
| 18' (CH3) | 14.2 |
| 19' (CH3) | 27.1 |
| 20' (CH2) | 18.5 |
