Spektraris NMR
5α-Acetoxytaxa-4(20),11(12)-dien-10β-ol
Common Name: 5α-Acetoxytaxa-4(20),11(12)-dien-10β-ol
Synonyms: Taxa-4(20),11(12)-dien-5α-acetoxy-10β-ol
CAS Registry Number: 337515-55-6
InChI: InChI=1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1
InChIKey: InChIKey=BMPKIAPYMZISRD-PQTWGXLHSA-N
Formula: C22H34O3
Molecular Weight: 346.5
Exact Mass: 346.2508
NMR Solvent: C6D6
MHz: 500.0
Calibration: not reported
NMR references: Schoendorf, A., Rithner, C.D., Williams, R.M., and Croteau, R.B. (2001). Molecular cloning of a cytochrome P450 taxane 10β-hydroxylase cDNA from Taxus and functional expression in yeast. PNAS 98, 1501–1506.
Species: Taxus
Notes: Peak types and coupling constants not reported in proton NMR data. Carbon NMR assignments are incomplete. Specifically carbons at position 4, 8, 11, 12, 15, and carbonyl carbon of acetate group.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.59 | ||
| 2α | 1.47 | ||
| 2β | 1.53 | ||
| 3 | 2.84 | ||
| 5 | 5.47 | ||
| 6α | 1.66 | ||
| 6β | 1.55 | ||
| 7α | 1.84 | ||
| 7β | 0.9 | ||
| 10 | 4.9 | ||
| 13α | 1.8 | ||
| 13β | 2.26 | ||
| 14α | 1.26 | ||
| 14β | 1.96 | ||
| 16 | 1.14 | ||
| 17 | 1.59 | ||
| 18 | 1.71 | ||
| 19 | 0.56 | ||
| 20 | 5.07 | ||
| 20 | 4.67 | ||
| acetate | 1.66 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 43.9 |
| 2 | 28 |
| 3 | 35.9 |
| 5 | 75.9 |
| 6 | 27.9 |
| 7 | 33.6 |
| 9 | 47.6 |
| 10 | 67.2 |
| 13 | 30.3 |
| 14 | 22.7 |
| 16 | 31.8 |
| 17 | 25.3 |
| 18 | 20.7 |
| 19 | 21.4 |
| 20 | 111.6 |
| acetate CH3 | 21 |
