Taxuspinanane C

Taxuspinanane C

Common Name: Taxuspinanane C

Synonyms:

CAS Registry Number: 198207-98-6

InChI: InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,18-19,21-24,32-34,36H,11-13H2,1-5H3/t18-,19+,21+,22-,23-,24-,27+,28-,29+/m0/s1

InChIKey: InChIKey=VGYGMYOFCJDRPE-UANCLEHBSA-N

Formula: C29H36O10

Molecular Weight: 544.59

Exact Mass: 544.2308

NMR Solvent: CDCl3

MHz: 400.0

Calibration: Not mentioned in reference.

NMR references: Morita, H., Wei, L., Gonda, A., Takeya, K., and Itokawa, H. (1997). A taxoid from Taxus cuspidata var. nana. Phytochemistry 46, 583–586.

Species: Taxus

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
2 5.86 d 5.8
3 3.19 d 5.8
5 4.86 br d 9.2
6α 2.51 ddd 14.5, 9.2, 7.5
6β 1.9 m
7 4.38 m
9 4.3 m
10 5 d 10.2
14α 2.87 d 19.6
14β 2.65 d 19.6
16 1.73 s
17 1.31 s
18 2 s
19 1.78 s
20a 4.35 d 8.1
20b 4.16 d 8.1
4-AcO 2.18 s
2-BzO 8.08 dd 7.5, 1.4
2-BzO 7.5 t 7.5
2-BzO 7.62 t 7.5

Carbon NMR Peaks

Position PPM
1 78.65
2 71.82
3 45.75
4 81.43
5 83.77
6 38.11
7 74.38
8 44.48
9 77.66
10 72.33
11 158.21
12 138.83
13 198.4
14 42.92
15 43.4
16 20.23
17 34.91
18 13.88
19 11.94
20 76.46
4-AcO 21.93
4-AcO 170.16
2-BzO 133.91
2-BzO 128.77
2-BzO 130.09
2-BzO 128.99
2-BzO 166.93