Taxa-4(20),11(12)-dien-5α,13α-diol

Taxa-4(20),11(12)-dien-5α,13α-diol

Common Name: Taxa-4(20),11(12)-dien-5α,13α-diol

Synonyms: Taxa-4(20),11(12)-dien-5α,13α-diol

CAS Registry Number: 357436-25-0

InChI: InChI=1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16-,17+,18+,20-/m1/s1

InChIKey: InChIKey=VTDWDDILICLAEK-RDGCENLJSA-N

Formula: C20H32O2

Molecular Weight: 304.47

Exact Mass: 304.2402

NMR Solvent: C6D6

MHz: 500.0

Calibration: not reported

NMR references: Wheeler, A.L., Long, R.M., Ketchum, R.E.., Rithner, C.D., Williams, R.M., and Croteau, R. (2001). Taxol Biosynthesis: Differential Transformations of Taxadien-5α-ol and Its Acetate Ester by Cytochrome P450 Hydroxylases from Taxus Suspension Cells. Archives of Biochemistry and Biophysics 390, 265–278.

Species: Taxus

Notes: Multiplicity of peaks and coupling constants are not reported in 1H-NMR data. Carbon NMR assignments are incomplete

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1 1.51
2α 1.54
2β 1.51
3 3.6
5 3.92
5-OH 1.45
6 1.45
6 1.53
7 2.25
7 0.84
9 1.11
9 1.88
10 2.81
10 2.06
13 4.34
13-OH 2.58
14 1.37
14 2.74
16 0.88
17 1.29
18 2.12
19 0.6
20 4.86
20 4.59

Carbon NMR Peaks

Position PPM
1 39.6
2 27.5
3 35.5
5 74.3
6 31.2
7 32.3
9 39.3
10 25.3
13 68.4
14 36.4
16 31.7
17 24.9
18 16.1
19 22
20 108.4