Taxuyunnanin I

Taxuyunnanin I

Common Name: Taxuyunnanin I

Synonyms:

CAS Registry Number: 167228-05-9

InChI: InChI=1S/C26H40O6/c1-13(2)24(30)32-19-11-14(3)20-18(29)12-26(8)10-9-17(28)15(4)21(26)23(31-16(5)27)22(19)25(20,6)7/h13,17-19,21-23,28-29H,4,9-12H2,1-3,5-8H3

InChIKey: InChIKey=CDBBKGHFRRSYNG-UHFFFAOYSA-N

Formula: C26H40O6

Molecular Weight: 448.59

Exact Mass: 448.2825

NMR Solvent: CDCl3

MHz: 400.0

Calibration: Residual solvent 7.24ppm and 77.0ppm for proton and carbon respectively.

NMR references: Zhang, H., Sun, H., and Takeda, Y. (1995). Four New Taxanes from the Roots of Taxus yunnanensis. J. Nat. Prod. 58, 1153–1159.

Species: Taxus

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1 1.77 d 2.2
2 5.33 dd 6.3, 2.2
3 3.19 d 6.3
5 4.14 t 2.9
6a 1.65 m
6b 1.65 m
7α 1.06 m
7β 2.03 m
9α 1.61 dd 14.8, 5.6
9β 2.27 dd 14.8, 11.7
10 5.12 dd 11.7, 5.6
13α 2.75 dd 18.9, 9.3
13β 2.27 dd 18.3, 4.2
14 4.98 dd 9.3, 4.7
16 1.14 s
17 1.69 s
18 1.95 s
19 0.78 s
20a 5.07 br s
20b 4.72 t 1.5
2' 2.47 heptet 7
Me-3' 1.11 d 7
Me-4' 1.09 d 7
2-OAc-CH3 2 s

Carbon NMR Peaks

Position PPM
1 59.6
2 71.2
3 39.9
4 147.9
5 76.5
6 31
7 33.3
8 40.1
9 47.2
10 67.6
11 138.1
12 133.6
13 39.5
14 70.6
15 37.6
16 32.2
17 25.5
18 21
19 22.3
20 113.5
1' 176.3
2' 34.1
3' 18.9
4' 18.9
2-OAc-CH3 21.4
2-OAc-C=O 169.8