Taxuspinanane k

Taxuspinanane k

Common Name: Taxuspinanane k

Synonyms: 13-dehydro-5,13-deacetyl-2-deacetoxy-decinnamoyltaxinine

CAS Registry Number: 198631-40-2

InChI: InChI=1S/C26H36O8/c1-12-18-9-17-10-19(30)13(2)22(25(17,6)7)23(33-15(4)28)24(34-16(5)29)26(18,8)21(11-20(12)31)32-14(3)27/h17-18,20-21,23-24,31H,1,9-11H2,2-8H3/t17-,18-,20+,21+,23-,24+,26+/m1/s1

InChIKey: InChIKey=NRJCBPQELYLDFN-VCTMJJASSA-N

Formula: C26H36O8

Molecular Weight: 476.56

Exact Mass: 476.241

NMR Solvent: CDCl3

MHz: Not specified 400 or 500 MHz

Calibration: Not specified

NMR references: Morita, H., Gonda, A., Wei, L., Yamamura, Y., Wakabayashi, H., Takeya, K., and Itokawa, H. (1998). Taxoids from Taxus cuspidata var. nana. Phytochemistry 48, 857–862.

Species: Taxus

Notes: Methyl groups on acetates at positions 7 and 9 were not distinguished in literature.

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1 2.16 br t
2α 1.88 m
2β 1.66 br d 5
3 3.2 d 5
5 4.26 br s
6α 1.82 m
6β 1.65 m
7 5.59 dd 11.5, 5.2
9 5.88 d 10.8
10 6.29 d 10.8
14α 1.9 m
14β 2.88 dd 19.4, 7.1
16 1.61 s
17 1.07 s
18 2.27 s
19 0.82 s
20 5.09 s
7-Ac 2.04 s
9-Ac 2.04 s
10-Ac 1.99 s
5-OH 1.86 br s

Carbon NMR Peaks

Position PPM
1 40.96
2 25.64
3 34.8
4 151.9
5 72.57
6 36.06
7 69.81
8 46.83
9 75.86
10 72.86
11 138.59
12 151.53
13 200.74
14 39.64
15 39.81
16 25.58
17 37.07
18 14.11
19 12.56
20 111.41
Ac 21.43
Ac 20.9
10-Ac 20.78
7-Ac 169.86
9-Ac 170.24
10-Ac 169.13