9-​Deacetyltaxinine

9-​Deacetyltaxinine

Common Name: 9-​Deacetyltaxinine

Synonyms: 2α,10β-Diacetoxy-5α,9α-dihydroxytaxa-4(20),11-dien-13-one

CAS Registry Number: 525601-69-8

InChI: InChI=1S/C24H34O7/c1-11-16(27)8-9-24(7)19(11)20(30-13(3)25)15-10-17(28)12(2)18(23(15,5)6)21(22(24)29)31-14(4)26/h15-16,19-22,27,29H,1,8-10H2,2-7H3/t15-,16-,19-,20+,21+,22-,24+/m0/s1

InChIKey: InChIKey=MDHKZXOBFLENOK-XZPLFTEOSA-N

Formula: C24H34O7

Molecular Weight: 434.52

Exact Mass: 434.2305

NMR Solvent: CDCl3

MHz: 500.0

Calibration: not mentioned in literature reference

NMR references: Shi, Q.-W., Sauriol, F., Mamer, O., and Zamir, L.O. (2003). New Taxanes from the Needles of Taxus canadensis. J. Nat. Prod. 66, 470–476.

Species: Taxus

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1 2.09 m
2 5.47 dd 5.9, 1.9
3 3.56 d 5.9
5 4.17 t 2.5
6a 1.76 m
6b 1.62 m
7 1.7 m
9 4.28 d 9.6
10 5.88 d 9.6
14a 2.75 dd 19.6, 7.1
14b 2.34 d 19.6
16 1.11 s
17 1.63 s
18 2.21 s
19 1.06 s
20a 5.11 br s
20b 4.81 s
10-CH3CO 2.13 s
2-CH3CO 2.06 s

Carbon NMR Peaks

Position PPM
1 48.7
2 70.1
3 40.9
4 147.5
5 76.4
6 30.6
7 25.2
8 45
9 75.8
10 76.6
11 150.2
12 138.3
13 199.7
14 36.1
15 37.9
16 37
17 25.6
18 14
19 17.5
20 113.6
CH3CO-10 21.2
CH3CO-10 170.2
CH3CO-2 21.4
CH3CO-2 169.6