Spektraris NMR
Tasumatrol K
Common Name: Tasumatrol K
Synonyms: 15-Deacetylyunnanxane; 5α-Hydroxy-2α,10β-diacetoxy-14β-[(3-hydroxy-2-methylbutyryl)]oxytaxa-4(20),11-diene
CAS Registry Number: 847835-16-9
InChI: InChI=1S/C29H44O8/c1-14-12-21(37-27(34)15(2)17(4)30)25-26(36-19(6)32)24-16(3)20(33)10-11-29(24,9)13-22(35-18(5)31)23(14)28(25,7)8/h15,17,20-22,24-26,30,33H,3,10-13H2,1-2,4-9H3/t15-,17+,20+,21+,22+,24+,25+,26+,29+/m1/s1
InChIKey: InChIKey=NYZTVYMLRZLUBV-UOIGVGIGSA-N
Formula: C29H44O8
Molecular Weight: 520.65
Exact Mass: 520.3036
NMR Solvent: CDCl3
MHz: 500.0
Calibration: TMS
NMR references: Shen, Y.-C., Lin, Y.-S., Cheng, Y.-B., Cheng, K.-C., Khalil, A.T., Kuo, Y.-H., Chien, C.-T., and Lin, Y.-C. (2005). Novel taxane diterpenes from Taxus sumatrana with the first C-21 taxane ester. Tetrahedron 61, 1345–1352.
Species: Taxus
Notes: Relative stereochemistry not reported for protons at positions 6, 7, 9, 13, and 20.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.87 | d | 1.5 |
| 2 | 5.36 | dd | 6.1, 1.5 |
| 3 | 2.69 | d | 6.1 |
| 5 | 4.19 | m | |
| 6 | 2.18 | m | |
| 6 | 1.74 | m | |
| 7 | 1.2 | m | |
| 7 | 1.15 | m | |
| 9 | 2.28 | m | |
| 9 | 1.61 | m | |
| 10 | 6.11 | dd | 5.3, 1.5 |
| 13 | 2.81 | m | |
| 13 | 2.41 | m | |
| 14 | 5.08 | m | |
| 16 | 1.66 | s | |
| 17 | 1.12 | s | |
| 18 | 2.09 | s | |
| 19 | 0.81 | s | |
| 20 | 5.12 | s | |
| 20 | 4.75 | s | |
| Ac-2 | 2.03 | s | |
| Ac-10 | 2.06 | s | |
| 2' | 2.36 | m | |
| 3' | 3.85 | m | |
| 4' | 1.22 | d | 6.3 |
| 5' | 1.15 | d | 7.2 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 59.2 |
| 2 | 70.6 |
| 3 | 40 |
| 4 | 147.6 |
| 5 | 76.2 |
| 6 | 30.9 |
| 7 | 33 |
| 8 | 39.3 |
| 9 | 43.8 |
| 10 | 70.1 |
| 11 | 134.6 |
| 12 | 135.8 |
| 13 | 39.2 |
| 14 | 70.8 |
| 15 | 37.3 |
| 16 | 25.4 |
| 17 | 31.8 |
| 18 | 21.5 |
| 19 | 22.2 |
| 20 | 113.5 |
| Ac-2 | 170.2 |
| Ac-2 | 21.5 |
| Ac-10 | 169.9 |
| Ac-10 | 21.5 |
| 1' | 175.1 |
| 2' | 46.9 |
| 3' | 69.5 |
| 4' | 20.8 |
| 5' | 14 |
