Common Name: 1ß,2α,9α-Trihydroxy-10ß-acetoxy-5r-cinnamoyloxy-3,11-cyclotaxa-4(20)-en-13-one
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H40O8/c1-17-21(33)16-31(37)27(35)25-18(2)22(39-23(34)13-12-20-10-8-7-9-11-20)14-15-30(25,6)28(36)26(38-19(3)32)24(17)29(31,4)5/h7-13,17,22,24-28,35-37H,2,14-16H2,1,3-6H3/b13-12+/t17-,22+,24?,25?,26?,27+,28+,30-,31-/m1/s1
InChIKey: NSGLJMLYYMVZIR-PENLCUFHSA-N
Formula: C31H38O8
Molecular Weight: 577.2204
Exact Mass: 577.2201
NMR Solvent: CDCL3
MHz: 500 MHz for 1H, 125 MHz for 13C
Calibration:
NMR references: Petzke, T. L.
Shi, Q. W.
Sauriol, F.
Mamer, O.
Zamir, L. O. J. Nat. Prod. 2004, 67, 1864
Species: Rooted cuttings of Taxus canadensis Marsh. (Taxaceae) in Quebec, Canada
Notes: calibration unknown
Position | PPM | Peak Type | J (Hz) |
---|---|---|---|
2 | 4.78 | br s | |
5 | 5.59 | t | 8.8 |
6a | 2.2 | m | |
6b | 1.7 | o m | |
7a | 1.93 | o m | |
7b | 1.34 | o m | |
9 | 4.4 | d | 9.8 |
10 | 5.4 | d | 9.8 |
12 | 3.5 | q | 7.3 |
14a | 3.05 | d | 19.8 |
14b | 2.36 | d | 19.8 |
16 | 1.12 | s | |
17 | 1.4 | o s | |
18 | 1.31 | d | 7.3 |
19 | 1.4 | o s | |
20a | 5.8 | s | |
20b | 5.6 | o s | |
OAc | 2.16 | s | |
2' | 6.39 | d | 16.1 |
3' | 7.66 | d | 16.1 |
o | 7.55 | m | |
m | 7.38 | m | |
p | 7.38 | m |
Position | PPM |
---|---|
1 | 78.3 |
2 | 78.6 |
3 | 62.3 |
4 | 142.5 |
5 | 75.8 |
6 | 26 |
7 | 29.2 |
8 | 45.8 |
9 | 82.5 |
10 | 84 |
11 | 56.8 |
12 | 50.9 |
13 | 213.9 |
14 | 46.4 |
15 | 45 |
16 | 23 |
17 | 23.3 |
18 | 15.8 |
19 | 25.2 |
20 | 126.1 |
OAc | 21.2 |
1' | 166.2 |
2' | 117.4 |
3' | 145.3 |
Ph 3' | 134.4 |
o | 128.2 |
m | 129 |
p | 130.4 |