Spektraris NMR
Tasumatrol I
Common Name: Tasumatrol I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H36O11/c1-14-17(31)12-27-20(14)29(37,24(35)40-25(27,3)4)26(5)18(32)11-19(33)28(36,13-38-15(2)30)21(26)22(27)39-23(34)16-9-7-6-8-10-16/h6-10,17-19,21-22,31-33,36-37H,11-13H2,1-5H3/t17-,18-,19-,21?,22?,26+,27-,28-,29+/m0/s1
InChIKey: KNCCIVGCQCHUHB-NBPSGUCESA-N
Formula: C29H36O10
Molecular Weight: 544.230931
Exact Mass: 544.230731
NMR Solvent: CDCl3
MHz: 500 (1H); 125 (13C)
Calibration: TMS
NMR references: Ya-Ching Shen, Yun-Sheng Lin, Yuan-Bin Cheng, Kuen-Ching Cheng, Ashraf Taha Khalil, Yao-Haur Kuo, Ching-Te Chien, Yu-Chi Lin. Novel taxane diterpenes from Taxus sumatrana with the first C-21 taxane ester. Tetrahedron, Volume 61, Issue 5, 2005, Pages 1345-1352, ISSN 0040-4020. https://doi.org/10.1016/j.tet.2004.10.110.
Species: The leaves and twigs of seven years old trees of T. sumatrana (Miq.) de Laub. were collected from Kaohsiung county, Taiwan at an altitude of 1000 m in March 2002
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.9 | d | 12 |
| 3 | 2.74 | d | 12 |
| 5 | 3.76 | brs | |
| 6α | 2.36 | m | |
| 6β | 1.8 | m | |
| 7 | 4.35 | m | |
| 13α | 2.57 | m | |
| 13β | 2.54 | m | |
| 14α | 1.65 | m | |
| 14β | 1.51 | m | |
| 16 | 1.84 | s | |
| 17 | 1.33 | s | |
| 18 | 2.4 | s | |
| 19 | 1.2 | s | |
| 20α | 4.5 | d | 12.4 |
| 20β | 4.24 | d | 12.4 |
| o-Ph | 8.03 | d | 6.8 |
| m-Ph | 7.48 | t | 6.8 |
| p-Ph | 7.6 | t | 6.8 |
| 20-OAc | 2.02 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 64.4 |
| 2 | 70 |
| 3 | 45.4 |
| 4 | 75.2 |
| 5 | 69.1 |
| 6 | 33 |
| 7 | 67.7 |
| 8 | 48.8 |
| 9 | 85.3 |
| 10 | 175.2 |
| 11 | 130 |
| 12 | 138.7 |
| 13 | 39.3 |
| 14 | 25.4 |
| 15 | 91.1 |
| 16 | 20.7 |
| 17 | 22.5 |
| 18 | 14 |
| 19 | 11.7 |
| 20 | 64 |
| OCOPh | 165.2 |
| i-Ph | 130.5 |
| o-Ph | 129.8 |
| m-Ph | 128.7 |
| p-Ph | 133.7 |
