Spektraris NMR
2-Deacetyltaxachitriene A
Common Name: 2-Deacetyltaxachitriene A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H42O12/c1-14-25(39-17(4)32)11-22-24(37)10-21(13-38-16(3)31)23(36)12-26(40-18(5)33)15(2)28(41-19(6)34)29(42-20(7)35)27(14)30(22,8)9/h10,22-26,29,36-37H,11-13H2,1-9H3/b21-10+,28-15+/t22-,23-,24-,25?,26?,29?/m0/s1
InChIKey: ARCDGVGZYWJKDA-HQCOWAGWSA-N
Formula: C30H42O12
Molecular Weight: 617.2571
Exact Mass: 617.2586
NMR Solvent: CHCl3-glycerol-NaCl
MHz: 300 (H), 126 (C)
Calibration: TMS
NMR references: Zamir, L. O.
Zhang, J.
Kutterer, K.
Sauriol, F.
Mamer, O.Khiat, A.
Boulanger, Y. 5-epi-Canadensene and other novel metabolites of Taxus canadensis. Tetrahedron 1998, 54, 15845.
Species: needles of T. chinensis var. mairei were collected from Jinggangshan (Jinggang mountain near Ziping), Jiangxi Province, People’s Republic of China, in August 1995.
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.82 | m | |
| 2 | 4.75 | dd | 11.3, 4.1 |
| 3 | 6.51 | brd | 11.3 |
| 5 | 4.45 | brs | |
| 6a | 2.03 | m | |
| 6b | 2.61 | ddd | 7.7, 12.2, 3.9 |
| 7 | 5.05 | brd | 7.7 |
| 10 | 6.91 | d | 1.4 |
| 13 | 5.32 | brd | 8.8 |
| 14a | 2.28 | brd | 16.5 |
| 14b | 2.47 | ddd | 16.5, 8.8, 7.1 |
| 16 | 1.18 | s | |
| 17 | 1.12 | s | |
| 18 | 1.91 | s | |
| 19 | 1.64 | d | 1.4 |
| 20a | 4.98 | d | 12.6 |
| 20b | 4.01 | d | 12.6 |
| 2-OAc | 2.11 | s | |
| OH | 3.91 | d | 4.1 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 47.68 |
| 2 | 69.1 |
| 3 | 13.2 |
| 4 | 133.83 |
| 5 | 69.1 |
| 6 | 37.16 |
| 7 | 68.05 |
| 8 | 122.95 |
| 9 | 144.63 |
| 10 | 67.42 |
| 11 | 135.67 |
| 12 | 136.15 |
| 13 | 65.87 |
| 14 | 24.76 |
| 15 | 35.89 |
| 16 | 34.03 |
| 17 | 24.13 |
| 18 | 16.85 |
| 19 | 11.99 |
| 20 | 59.38 |
