Common Name: 2'-Hydroxytaxine II
Synonyms: Taxine NA-1
CAS Registry Number: 189956-94-3
InChI: InChI=1S/C37H49NO10/c1-19-26(42)18-25-32(45-21(3)39)29-20(2)27(48-35(44)31(43)30(38(9)10)24-14-12-11-13-15-24)16-17-37(29,8)34(47-23(5)41)33(46-22(4)40)28(19)36(25,6)7/h11-15,25,27,29-34,43H,2,16-18H2,1,3-10H3/t25-,27-,29-,30-,31+,32+,33+,34-,37+/m0/s1
InChIKey: InChIKey=VOMHMJTXSVWBOE-MYSYOJMRSA-N
Formula: C37H49N1O10
Molecular Weight: 667.79
Exact Mass: 667.3356
NMR Solvent: CDCl3
MHz: 500.0
Calibration: Not mentioned in reference.
NMR references: Ando, M., Sakai, J., Zhang, S., Watanabe, Y., Kosugi, K., Suzuki, T., and Hagiwara, H. (1997). A New Basic Taxoid from Taxus cuspidata. J. Nat. Prod. 60, 499–501.
Species: Taxus
Notes:
Position | PPM | Peak Type | J (Hz) |
---|---|---|---|
1 | 2.19 | m | |
2 | 5.49 | dd | 6.6, 2.2 |
3 | 3.04 | br d | 6.6 |
5 | 4.98 | dd | 3, 3 |
6a | 1.47 | m | |
6b | 1.04 | m | |
7a | 1.62 | m | |
7b | 1.5 | m | |
9 | 5.85 | d | 10.3 |
10 | 6.01 | d | 10.3 |
14β | 2.81 | dd | 20, 6.8 |
14α | 2.36 | d | 20 |
16 | 1.15 | s | |
17 | 1.74 | s | |
18 | 2.33 | s | |
19 | 0.83 | s | |
20 | 5.26 | br s | |
20 | 4.8 | br s | |
OAc | 2.05 | ||
OAc | 2.059 | ||
OAc | 2.062 | ||
2' | 4.39 | d | 9.5 |
3' | 3.67 | d | 9.5 |
o-Ph | 7.21 | m | |
m-Ph | 7.32 | m | |
NMe2 | 2.29 | s |
Position | PPM |
---|---|
1 | 48.64 |
2 | 69.44 |
3 | 43.27 |
4 | 141.02 |
5 | 78.2 |
6 | 27.78 |
7 | 27.5 |
8 | 44.43 |
9 | 75.78 |
10 | 73.35 |
11 | 150.43 |
12 | 137.82 |
13 | 199.27 |
14 | 35.82 |
15 | 37.5 |
16 | 37.39 |
17 | 25.12 |
18 | 14.26 |
19 | 17.52 |
20 | 118.34 |
OAc | 169.78 |
OAc | 169.78 |
OAc | 169.48 |
OAc | 21.4 |
OAc | 20.89 |
OAc | 20.68 |
1' | 171.91 |
2' | 70.44 |
3' | 71.49 |
q-Ph | 133 |
o-Ph | 129.85 |
m-Ph | 127.86 |
p-Ph | 128.09 |
NMe2 | 41.15 |