Common Name: Taxa-4(20),11-diene-5α,7β,9α,10β,13α-pentol
Synonyms: 5α,7β,9α,10β,13α-Pentahydroxy-4(20),11(12)-taxadiene
CAS Registry Number: 27854-03-1
InChI: InChI=1S/C20H32O5/c1-9-12-6-11-7-13(21)10(2)16(19(11,3)4)17(24)18(25)20(12,5)15(23)8-14(9)22/h11-15,17-18,21-25H,1,6-8H2,2-5H3/t11-,12-,13+,14+,15+,17-,18+,20+/m1/s1
InChIKey: InChIKey=NEJHXGLBMMARIL-ASNCVHGZSA-N
Formula: C20H32O5
Molecular Weight: 352.46
Exact Mass: 352.224975
NMR Solvent: CDCl3
MHz: 500.0
Calibration: CDCl3 7.25 ppm
NMR references: Sun, D.-A., Nikolakakis, A., Sauriol, F., Mamer, O., and Zamir, L.O. (2001). Microbial and reducing agents catalyze the rearrangement of taxanes. Bioorganic & Medicinal Chemistry 9, 1985–1992.
Species: Taxus
Notes:
Position | PPM | Peak Type | J (Hz) |
---|---|---|---|
1 | 1.66 | m | |
2 | 1.69 | m | |
3 | 3.09 | br s | |
5 | 4.32 | t | 2.5 |
6a | 1.97 | ddd | 13.5, 4, 2 |
6b | 1.63 | m | |
7 | 4.4 | dd | 11.5, 5 |
9 | 4.11 | d | 9.5 |
10 | 4.99 | d | 9.5 |
13 | 4.36 | d | 10.7 |
14a | 2.81 | ddd | 15.5, 10.5, 8.7 |
14b | 1.18 | dd | 15.5, 3.6 |
16 | 0.97 | br s | |
17 | 1.44 | br s | |
18 | 2.07 | br s | |
19 | 0.96 | s | |
20a | 5.1 | s | |
20b | 4.78 | s |
Position | PPM |
---|---|
1 | 39.6 |
2 | 26.7 |
3 | 34.9 |
4 | 150.5 |
5 | 73.7 |
6 | 39.6 |
7 | 70.7 |
8 | 45.8 |
9 | 80.5 |
10 | 72.6 |
11 | 138.9 |
12 | 138.8 |
13 | 68.4 |
14 | 32.9 |
15 | 38.7 |
16 | 32.9 |
17 | 25.9 |
18 | 17 |
19 | 12.1 |
20 | 111.7 |