Spektraris NMR
1β-Hydroxy-7β-acetoxytaxinine
Common Name: 1β-Hydroxy-7β-acetoxytaxinine
Synonyms: 5α-Cinnamoyl-2α,7β,9α,10β-tetraacetoxytaxa-4(20),11-diene-1β-ol
CAS Registry Number: 276870-96-3
InChI: InChI=1S/C37H44O12/c1-19-26(42)18-37(44)33(47-23(5)40)31-20(2)27(49-29(43)16-15-25-13-11-10-12-14-25)17-28(45-21(3)38)36(31,9)34(48-24(6)41)32(46-22(4)39)30(19)35(37,7)8/h10-16,27-28,31-34,44H,2,17-18H2,1,3-9H3/b16-15+/t27-,28-,31-,32+,33-,34-,36+,37+/m0/s1
InChIKey: InChIKey=YMFGFUWVCZQVCH-HNJSERKSSA-N
Formula: C37H44O12
Molecular Weight: 680.74
Exact Mass: 680.2833
NMR Solvent: CDCl3
MHz: 500.0
Calibration: TMS
NMR references: Cheng, Q., Oritani, T., and Horiguchi, T. (2000). Two Novel Taxane Diterpenoids From the Needles of Japanese Yew, Taxus Cuspidata. Bioscience, Biotechnology, and Biochemistry 64, 894–898.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.59 | d | 6 |
| 3 | 3.36 | d | 6 |
| 5 | 5.42 | t | 3 |
| 6α | 2.35 | ddd | 14.5, 5.5, 3 |
| 6β | 1.86 | ddd | 14.5, 11.5, 3 |
| 7 | 5.49 | ddd | 11.5, 5.5 |
| 9 | 5.87 | d | 10.7 |
| 10 | 6.11 | d | 10.7 |
| 14α | 2.64 | d | 19.9 |
| 14β | 2.92 | d | 19.9 |
| 16 | 1.71 | s | |
| 17 | 1.24 | s | |
| 18 | 2.28 | s | |
| 19 | 0.96 | s | |
| 20a | 5.46 | s | |
| 20b | 5.1 | s | |
| 2-OAc | 2.14 | s | |
| 7-OAc | 2.02 | s | |
| 9-OAc | 2.08 | s | |
| 10-OAc | 2.1 | s | |
| 2' | 6.35 | d | 16 |
| 3' | 7.69 | d | 16 |
| 5', 9' | 7.75 | m | |
| 6', 8' | 7.45 | m | |
| 7' | 7.45 | m |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 78.6 |
| 2 | 72.1 |
| 3 | 43.7 |
| 4 | 142 |
| 5 | 78.2 |
| 6 | 35.8 |
| 7 | 69.6 |
| 8 | 47.9 |
| 9 | 75.6 |
| 10 | 73 |
| 11 | 152.1 |
| 12 | 139.9 |
| 13 | 199.3 |
| 14 | 44 |
| 15 | 42.7 |
| 16 | 19.8 |
| 17 | 34.5 |
| 18 | 13.9 |
| 19 | 13.1 |
| 20 | 117.2 |
| 2-OAc | 169.4 |
| 2-OAc | 21.3 |
| 7-OAc | 169.2 |
| 7-OAc | 21 |
| 9-OAc | 170 |
| 9-OAc | 20.9 |
| 10-OAc | 171.4 |
| 10-OAc | 20.7 |
| 1' | 166.3 |
| 2' | 118 |
| 3' | 145.8 |
| 4' | 134.6 |
| 5', 9' | 128.5 |
| 6', 8' | 129.1 |
| 7' | 130.4 |
