7,9-deacetyl-5-decinnamoyl taxinine J

7,9-deacetyl-5-decinnamoyl taxinine J

Common Name: 7,9-deacetyl-5-decinnamoyl taxinine J

Synonyms: 2α,10β,13α-triacetoxytaxa-4(20),11-diene-5α,7β,9α-triol

CAS Registry Number: 247116-46-7

InChI: InChI=1S/C26H38O9/c1-11-17(30)10-19(31)26(8)21(11)22(34-14(4)28)16-9-18(33-13(3)27)12(2)20(25(16,6)7)23(24(26)32)35-15(5)29/h16-19,21-24,30-32H,1,9-10H2,2-8H3/t16-,17-,18-,19-,21-,22+,23+,24-,26+/m0/s1

InChIKey: InChIKey=ZIHCGJQDXQPBAN-SQEMUNBASA-N

Formula: C26H38O9

Molecular Weight: 494.57

Exact Mass: 494.2516

NMR Solvent: CDCl3

MHz: 500.0

Calibration: solvent

NMR references: Zamir, L.O., Zhang, J., Wu, J., Sauriol, F., and Mamer, O. (1999). Five Novel Taxanes from Taxus canadensis. J. Nat. Prod. 62, 1268–1273.

Species: Taxus

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1 1.77 dd 8.6, 1.6
2 5.41 dd 5.5, 1.6
3 3.4 d 5.5
5 4.24 t 2.9
6a 2.1 m
6b 1.59 m
7 4.44 dd 11.1, 5.1
9 4.37 d 10.3
10 6.08 d 10.2
13 5.77 br ddq 10.5, 5.1, 1.2
14a 2.63 ddd 15.6, 10.5, 8.8
14b 1.46 dd 15.6, 5.3
16 1.03 s
17 1.6 s
18 2.13 d 1.4
19 1.12 s
20a 5.25 br s
20b 4.96 t 1.5
OAc 2.13 s
OAc 2.09 s
OAc 2.06 s

Carbon NMR Peaks

Position PPM
1 47.8
2 70.7
3 39.7
4 145.7
5 75.8
6 39.2
7 70
8 47.5
9 78.1
10 75
11 134.8
12 137.8
13 69.5
14 28.5
15 37.3
16 31.8
17 25.9
18 15.8
19 12.5
20 116
OAc-CH3 21.1
OAc-C=O 170.1
OAc-CH3 21.1
OAc-C=O 170.1
OAc-CH3 20.9
OAc-C=O 169.4