Common Name: 9α-Hydroxy-2α,10β,13α-triacetoxy-5α-(3'-methylamino-3'-phenyl)-propionyloxytaxa-4(20),11-diene
Synonyms: 2α,10β,13α-Triacetoxy-5α-[(R)-3'-methylamino-3'-phenylpropanoyloxy]taxa-4(20),11-dien-9α-ol
CAS Registry Number: 525601-68-7
InChI: InChI=1S/C36H49NO9/c1-19-27(46-29(41)18-26(37-9)24-13-11-10-12-14-24)15-16-36(8)31(19)32(44-22(4)39)25-17-28(43-21(3)38)20(2)30(35(25,6)7)33(34(36)42)45-23(5)40/h10-14,25-28,31-34,37,42H,1,15-18H2,2-9H3/t25-,26+,27-,28-,31-,32+,33+,34-,36+/m0/s1
InChIKey: InChIKey=XWHQVFNFMPEWQA-ZVKWETHWSA-N
Formula: C36H49N1O9
Molecular Weight: 639.78
Exact Mass: 639.3407
NMR Solvent: CDCl3
MHz: 500.0
Calibration: Not mentioned.
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:
Position | PPM | Peak Type | J (Hz) |
---|---|---|---|
1 | 1.83 | m | |
2 | 5.35 | dd | 6.6, 2.1 |
3 | 3.12 | d | 6.6 |
5 | 5.26 | t | 2.4 |
6a | 1.62 | m | |
6b | 1.62 | m | |
7a | 1.82 | m | |
7b | 1.33 | m | |
9 | 4.27 | d | 10 |
10 | 5.76 | d | 10 |
13 | 5.79 | t | 8.3 |
14a | 2.48 | dt | 15, 9.7 |
14b | 1.43 | dd | 15, 7.8 |
16 | 1.08 | s | |
17 | 1.59 | s | |
18 | 2.02 | s | |
19 | 1.04 | s | |
20a | 5.28 | s | |
20b | 4.8 | s | |
OAc | 2.13 | s | |
OAc | 2 | s | |
OAc | 1.7 | s | |
2' | 2.8 | d | 6.7 |
3' | 3.97 | d | 6.7 |
N-Me | 2.3 | s | |
Ph-o | 7.34 | m | |
Ph-m | 7.34 | m | |
Ph-p | 7.27 | m |
Position | PPM |
---|---|
1 | 48.5 |
2 | 72 |
3 | 44 |
4 | 142.4 |
5 | 79.2 |
6 | 28.3 |
7 | 25.6 |
8 | 44.8 |
9 | 75.8 |
10 | 75.7 |
11 | 133.7 |
12 | 137 |
13 | 69.9 |
14 | 28 |
15 | 37.8 |
16 | 31.2 |
17 | 27.2 |
18 | 15.1 |
19 | 18.1 |
20 | 117.7 |
OAc | 21.3 |
OAc | 170.6 |
OAc | 21.5 |
OAc | 170 |
OAc | 20 |
OAc | 170.9 |
1' | 171.6 |
2' | 42.9 |
3' | 62.1 |
N-Me | 34.1 |
Ph' | 141.6 |
Ph-o | 126.8 |
Ph-m | 128.7 |
Ph-p | 127.8 |