Spektraris NMR
Taxuspine T
Common Name: Taxuspine T
Synonyms: (-)-Taxuspine T
CAS Registry Number: 182219-56-3
InChI: InChI=1S/C37H44O14/c1-19-26(51-29(43)14-13-24-11-9-8-10-12-24)16-28(48-21(3)39)36(18-46-20(2)38)30(19)31(49-22(4)40)25-15-27(42)35(7)37(45,34(25,6)17-47-35)32(44)33(36)50-23(5)41/h8-14,25-26,28,30-33,44-45H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28-,30-,31+,32-,33-,34-,35+,36+,37-/m0/s1
InChIKey: InChIKey=VWSUJEGUHSFZDW-OCWOEGCQSA-N
Formula: C37H44O14
Molecular Weight: 712.24
Exact Mass: 712.2731
NMR Solvent: C6D6
MHz: 500.0
Calibration: Residual solvent 7.20 ppm and 123.5 ppm for proton and carbon respectively.
NMR references: Wang, X., Shigemori, H., and Kobayashi, J. (1996). Taxuspines Q, R, S, and T, new taxoids from Japanese yew Taxus cuspidata. Tetrahedron 52, 12159–12164.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 2.21 | dd | 11.6, 1.1 |
| 2 | 6.42 | dd | 9.4, 1.1 |
| 3 | 3.41 | d | 9.4 |
| 5 | 5.02 | m | |
| 6a | 1.51 | m | |
| 6b | 1.87 | m | |
| 7 | 5.72 | dd | 5.9, 3.3 |
| 9 | 5.82 | d | 3.8 |
| 10 | 4.19 | m | |
| 10-OH | 4.45 | br s | |
| 11-OH | 3.87 | br s | |
| 14a | 2.51 | d | 17.5 |
| 14b | 2.95 | dd | 17.5, 11.6 |
| 16 | 1.81 | s | |
| 17a | 3.35 | d | 7.9 |
| 17b | 4.4 | d | 7.9 |
| 18 | 1.85 | s | |
| 19a | 4.55 | d | 11.8 |
| 19b | 4.3 | d | 11.8 |
| 20a | 4.62 | s | |
| 20b | 5.23 | s | |
| 22 | 7.42 | d | 16.1 |
| 23 | 8.08 | d | 16.1 |
| 25 and 29 | 7.8 | m | |
| 26 and 28 | 7.4 | m | |
| 27 | 7.4 | m | |
| 2-CH3CO | 1.61 | s | |
| 7-CH3CO | 1.49 | s | |
| 9-CH3CO | 1.58 | s | |
| 19-CH3CO | 2.15 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 49.58 |
| 2 | 69.64 |
| 3 | 40.03 |
| 4 | 140.04 |
| 5 | 74.88 |
| 6 | 36.95 |
| 7 | 68.6 |
| 8 | 49.14 |
| 9 | 69.32 |
| 10 | 64.91 |
| 11 | 81.62 |
| 12 | 94.05 |
| 13 | 210.02 |
| 14 | 36.49 |
| 15 | 51.12 |
| 16 | 15.51 |
| 17 | 83.35 |
| 18 | 13.93 |
| 19 | 61.18 |
| 20 | 117.01 |
| 21 | 165.05 |
| 22 | 119.02 |
| 23 | 146.79 |
| 24 | 135.02 |
| 25 and 29 | 129.35 |
| 26 and 28 | 129.53 |
| 27 | 130.92 |
| 2-CH3CO | 170.01 |
| 2-CH3CO | 21.29 |
| 7-CH3CO | 173.2 |
| 7-CH3CO | 21.39 |
| 9-CH3CO | 170.01 |
| 9-CH3CO | 20.97 |
| 19-CH3CO | 171.1 |
| 19-CH3CO | 20.5 |
