Spektraris NMR
7-Deacetyltaxuspine L
Common Name: 7-Deacetyltaxuspine L
Synonyms:
CAS Registry Number: 287474-29-7
InChI: InChI=1S/C30H44O12/c1-13-21(38-14(2)32)10-20-26(40-16(4)34)25-19(12-31)22(39-15(3)33)11-23(37)30(25,9)28(42-18(6)36)27(41-17(5)35)24(13)29(20,7)8/h19-23,25-28,31,37H,10-12H2,1-9H3/t19-,20+,21+,22+,23+,25+,26-,27-,28+,30-/m1/s1
InChIKey: InChIKey=HQFPFWBMIXOLAN-BHGIAHESSA-N
Formula: C30H44O12
Molecular Weight: 596.66
Exact Mass: 596.2833
NMR Solvent: CDCl3
MHz: 500.0
Calibration: Residual solvent 7.25 ppm and 77.0 ppm for proton and carbon respectively.
NMR references: Zhang, J., Sauriol, F., Mamer, O., and Zamir, L.O. (2000). Taxoids from the needles of the Canadian yew. Phytochemistry 54, 221–230.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.97 | m | |
| 2 | 5.41 | d | 5.7 |
| 3 | 2.63 | m | |
| 4 | 2 | m | |
| 5 | 5.11 | br s | |
| 6a | 1.99 | m | |
| 6b | 1.71 | m | |
| 7 | 4.16 | dd | 12.1, 4.6 |
| 7-OH | 3.47 | s | |
| 9 | 5.99 | d | 10.8 |
| 10 | 6.14 | d | 10.8 |
| 13 | 5.9 | t | 8.3 |
| 14a | 2.6 | m | |
| 14b | 1.46 | m | |
| 16 | 1.14 | s | |
| 17 | 1.74 | s | |
| 18 | 2.11 | s | |
| 19 | 0.78 | s | |
| 20a | 3.46 | m | |
| 20b | 3.38 | m | |
| OAc | 2.2 | s | |
| OAc | 2.14 | s | |
| OAc | 2.14 | s | |
| OAc | 2.1 | s | |
| OAc | 2 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 48 |
| 2 | 71.4 |
| 3 | 38.9 |
| 4 | 46.9 |
| 5 | 71.5 |
| 6 | 31.1 |
| 7 | 70.4 |
| 8 | 45.9 |
| 9 | 78.8 |
| 10 | 71.6 |
| 11 | 133.3 |
| 12 | 137.7 |
| 13 | 70.7 |
| 14 | 28.1 |
| 15 | 37.6 |
| 16 | 32 |
| 17 | 27.2 |
| 18 | 15.4 |
| 19 | 13.8 |
| 20 | 64.7 |
| OAc | 22.8 |
| OAc | 21.9 |
| OAc | 21.3 |
| OAc | 168.3 |
| OAc | 169.8 |
| OAc | 169.8 |
| OAc | 168.9 |
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