Taxa-4(5),11(12)-diene

Taxa-4(5),11(12)-diene

Common Name: Taxa-4(5),11(12)-diene

Synonyms: (+)-Taxa-4(5),11(12)-diene

CAS Registry Number: 163594-75-0

InChI: InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1

InChIKey: InChIKey=FRJSECSOXKQMOD-HQRMLTQVSA-N

Formula: C20H32

Molecular Weight: 272.47

Exact Mass: 272.2504

NMR Solvent: CDCl3

MHz: 500.0

Calibration: TMS

NMR references: Koepp, A., Hezari, M., Zajicek, J., Vogel, B., Lafever, R., Lewis, N., and Croteau, R. (1995). Cyclization of Geranylgeranyl Diphosphate to Taxa-4(5),11(12)-Diene Is the Committed Step of Taxol Biosynthesis in Pacific Yew. J. Biol. Chem. 270, 8686–8690.

Species: Taxus

Notes: stereochemistry, peak types, and J values not reported in reference

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1 1.74
2 1.57
3 2.51
5 5.28
6 1.88
6 2.01
7 1.18
7 1.67
9 1.42
9 1.82
10 2.15
10 2.61
13 1.88
13 2.31
14 1.59
14 2.08
16 1.01
17 1.33
18 1.66
19 0.82
20 1.68

Carbon NMR Peaks

Position PPM
1 44.2
2 28.4
3 39.7
4 138.5
5 121.1
6 23.2
7 38.5
8 37.2
9 41.4
10 24.5
11 137.7
12 129.5
13 29.8
14 22.6
15 39
16 30.7
17 26.3
18 21.5
19 21.6
20 24