Spektraris NMR
13-deacetylbaccatin VI
Common Name: 13-deacetylbaccatin VI
Synonyms: taxayunnansin A, taxayuntin
CAS Registry Number:
InChI: InChI=1S/C35H44O13/c1-17-23(40)15-34(32(6,7)42)26(17)27(47-31(41)22-12-10-9-11-13-22)29(45-19(3)37)33(8)24(44-18(2)36)14-25-35(16-43-25,48-21(5)39)28(33)30(34)46-20(4)38/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3/t23-,24?,25+,27?,28-,29?,30?,33+,34-,35?/m0/s1
InChIKey: IKDVXNASCSGIHM-LMPMISOUSA-N
Formula: C35H44O13
Molecular Weight: 672.724
Exact Mass: 672.2782
NMR Solvent: CDCl3
MHz: 400 (1H); 100 (13C)
Calibration: CDCl3
NMR references: Zhang, H.
Tadeda, Y.
Sun, H. Phytochemistry 1995, 39, 1147.
Species: Taxus yunnanensis roots collected in the suburb of Kunming, Yunnan, China
Notes: structure data identified in taxus
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 6.06 | d | 7.8 |
| 3 | 3.09 | d | 7.8 |
| 5 | 4.91 | d | 7.3 |
| 6α | 2.48 | dt | 16.1, 8.2 |
| 6β | 1.85 | dd | 16, 8.7 |
| 7 | 5.5 | t | 8.3 |
| 9 | 6.1 | d | 10.8 |
| 10 | 6.49 | d | 10.8 |
| 13 | 4.45 | m | |
| 14α | 1.59 | dd | 15.1, 7.2 |
| 14β | 2.2 | dd | 15.2, 7.5 |
| 16 | 1.02 | s | |
| 17 | 1.12 | s | |
| 18 | 1.97 | s | |
| 19 | 1.63 | s | |
| 20α | 4.5 | d | 7.6 |
| 20β | 4.36 | d | 7.6 |
| H2-3" | 7.8 | dd | 7.3, 1.2 |
| H2-4" | 7.37 | t | 7.6 |
| 5" | 7.5 | tt | 7.6, 1.1 |
| OH-15 | 2.72 | br s | |
| OAc-Me | 2.11 | s | |
| 2.03 | s |
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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.