Spektraris NMR
5-deacetyltaxachitriene B
Common Name: 5-deacetyltaxachitriene B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O11/c1-13-23(36-15(3)30)10-20-22(35)9-19(12-29)21(34)11-24(37-16(4)31)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-14+/t20-,21-,22-,23?,24?,27?/m0/s1
InChIKey: DEWSERBDPFVHMP-BRLKGEHXSA-N
Formula: C28H40O11
Molecular Weight: 552.6118
Exact Mass: 552.2571
NMR Solvent: CDCl3
MHz: 500 MHz (H), 125 MHz (C)
Calibration: TMS
NMR references: Fang, W. S.
Fang, Q. C.
Liang, X. T. Planta Med. 1996, 62, 567.
Species: Needles of T. chinensis collected from Sichuan Province, China
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.74 | m | |
| 2 | 4.66 | dd | 10.8, 4.2 |
| 3 | 6.27 | br. d | 10.8 |
| 5 | 4.53 | br. s | |
| 6α | 2.02 | m | |
| 6β | 2.63 | m | |
| 7 | 5.04 | dd | 7.9 |
| 10 | 6.92 | br. s | |
| 13 | 5.31 | d | 9.4 |
| 14α | 2.02 | m | |
| 14β | 2.49 | m | |
| 16 | 1.17 | s | |
| 17 | 1.13 | s | |
| 18 | 1.91 | s | |
| 19 | 1.6 | s | |
| 20a | 4.3 | d | 12.4 |
| 20b | 3.65 | br. d | |
| 7-OAc | 2.17 | s | |
| 9-OAc | 2.2 | s | |
| 10-OAc | 1.95 | s | |
| 13-OAc | 2.08 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 48.38 |
| 2 | 68.68 |
| 3 | 127.24 |
| 4 | 139.94 |
| 5 | 66.38 |
| 6 | 37.46 |
| 7 | 67.61 |
| 8 | 123.38 |
| 9 | 144.28 |
| 10 | 68.4 |
| 11 | 135.72 |
| 12 | 136.19 |
| 13 | 69.16 |
| 14 | 24.41 |
| 15 | 36.05 |
| 16 | 24.83 |
| 17 | 34.02 |
| 18 | 16.78 |
| 19 | 12.99 |
| 20 | 58.33 |
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The Spektraris NMR database is developed and hosted by the Lange laboratory at WSU. CAS Registry Number is a Registered Trademark of the American Chemical Society.