Spektraris NMR
Dantaxusin D
Common Name: Dantaxusin D
Synonyms: 5α-Cinnamoyloxy-2α,9α,10β,13α-tetraacetoxy-7β-hydroxy-4(20),11-taxadiene
CAS Registry Number: 407619-08-3
InChI: InChI=1S/C37H46O11/c1-19-27(44-21(3)38)17-26-33(45-22(4)39)32-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(42)37(32,9)35(47-24(6)41)34(46-23(5)40)31(19)36(26,7)8/h10-16,26-29,32-35,42H,2,17-18H2,1,3-9H3/b16-15+/t26-,27-,28-,29-,32-,33+,34+,35-,37+/m0/s1
InChIKey: InChIKey=NZBMJCIKXVEDHJ-LUAYAUSYSA-N
Formula: C37H46O11
Molecular Weight: 666.75
Exact Mass: 666.304
NMR Solvent: CDCl3
MHz: 400.0
Calibration: TMS
NMR references: Shinozaki, Y., Fukamiya, N., Fukushima, M., Okano, M., Nehira, T., Tagahara, K., Zhang, S.-X., Zhang, D.-C., and Lee, K.-H. (2002). Dantaxusins C and D, Two Novel Taxoids from Taxus yunnanensis. J. Nat. Prod. 65, 371–374.
Species: Taxus
Notes: Carbon NMR assignments for positions 4 and 9 are missing from reference.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.9 | br d | 8 |
| 2β | 5.55 | dd | 5.6, 1.2 |
| 3 | 3.22 | d | 5.6 |
| 5 | 5.5 | t | 3.2 |
| 6α | 2.15 | m | |
| 6β | 1.75 | m | |
| 7α | 4.4 | dd | 11.2, 5.2 |
| 9 | 6.1 | d | 12 |
| 10 | 6.24 | d | 12 |
| 13 | 5.85 | d | 8.8 |
| 14α | 1.44 | m | |
| 14β | 2.7 | m | |
| 16 | 1.15 | s | |
| 17 | 1.79 | s | |
| 18 | 2.28 | s | |
| 19 | 0.96 | s | |
| 20a | 5.47 | s | |
| 20b | 5.06 | s | |
| CH3COO-13 | 1.78 | s | |
| CH3COO-2 | 2.04 | s | |
| CH3COO-10 | 2.05 | s | |
| CH3COO-9 | 2.07 | s | |
| 2' | 6.65 | d | 16 |
| 6',7',8' | 7.4 | m | |
| 5',9' | 7.55 | m | |
| 3' | 7.87 | d | 16 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 47.9 |
| 2 | 71.3 |
| 3 | 42.1 |
| 5 | 77.2 |
| 6 | 37.1 |
| 7 | 70.1 |
| 8 | 48.8 |
| 10 | 72.9 |
| 11 | 133.6 |
| 12 | 137.8 |
| 13 | 70.4 |
| 14 | 28.5 |
| 15 | 37.7 |
| 16 | 31.6 |
| 17 | 26.9 |
| 18 | 15.7 |
| 19 | 12.6 |
| 20 | 119.6 |
| CH3COO-13 | 21 |
| CH3COO-2 | 21.4 |
| CH3COO-10 | 21.5 |
| CH3COO-9 | 20.7 |
| 2' | 118.4 |
| 5',9' | 128.1 |
| 6',8' | 129.1 |
| 7' | 130.7 |
| 4' | 134.5 |
| 3' | 145.9 |
| 1' | 166.5 |
| CH3COO-13 | 171 |
| CH3COO-2 | 169.3 |
| CH3COO-10 | 169.3 |
| CH3COO-9 | 168.5 |
