Spektraris NMR
Taxuspine V
Common Name: Taxuspine V
Synonyms: 1β-Hydroxy-5-deacetylbaccatin I
CAS Registry Number: 154032-82-3
InChI: InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,21(40-15(3)32)10-20(36)29(24)12-38-29)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29+,30+/m0/s1
InChIKey: InChIKey=KLIDFAOXPCGARX-RRHJOLCQSA-N
Formula: C30H42O13
Molecular Weight: 610.65
Exact Mass: 610.2625
NMR Solvent: CDCl3
MHz: Not clear in reference.
Calibration: Residual solvent 7.26 ppm and 77.1 ppm for proton and carbon respectively.
NMR references: Hosoyama, H., Inubushi, A., Katsui, T., Shigemori, H., and Kobayashi, J. (1996). Taxuspines U, V, and W, new taxane and related diterpenoids from the Japanese yew Taxus cuspidata. Tetrahedron 52, 13145–13150.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.5 | d | 3.4 |
| 3 | 3.41 | d | 3.4 |
| 5 | 3.02 | t | 2.9 |
| 6a | 2.02 | m | |
| 6b | 1.81 | ddd | 13.8, 4.3, 2.8 |
| 7 | 5.61 | m | |
| 9 | 5.97 | d | 11 |
| 10 | 6.23 | d | 11 |
| 13 | 5.97 | m | |
| 14a | 2.55 | dd | 15.3, 10.3 |
| 14b | 1.93 | dd | 15.3, 4.8 |
| 16 | 1.6 | s | |
| 17 | 1.12 | s | |
| 18 | 2.2 | s | |
| 19 | 1.2 | s | |
| 20a | 3.63 | d | 5.4 |
| 20b | 2.25 | d | 5.4 |
| CH3CO | 2.1 | s | |
| CH3CO | 2.08 | s | |
| CH3CO | 2.06 | s | |
| CH3CO | 2.05 | s | |
| CH3CO | 1.99 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 75.5 |
| 2 | 71.8 |
| 3 | 39.5 |
| 4 | 60.5 |
| 5 | 76.3 |
| 6 | 32.7 |
| 7 | 68.5 |
| 8 | 47 |
| 9 | 75.3 |
| 10 | 71.3 |
| 11 | 136.6 |
| 12 | 140.8 |
| 13 | 71.1 |
| 14 | 38.6 |
| 15 | 42.9 |
| 16 | 20.5 |
| 17 | 28.9 |
| 18 | 16 |
| 19 | 13.2 |
| 20 | 50 |
| CH3CO | 169.8 |
| CH3CO | 169.8 |
| CH3CO | 169.7 |
| CH3CO | 169.5 |
| CH3CO | 169.2 |
| CH3CO | 21.5 |
| CH3CO | 21 |
| CH3CO | 21 |
| CH3CO | 20.9 |
| CH3CO | 20.7 |
