3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
-4.0051 0.4894 -0.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 2.5784 -1.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1916 -2.1779 -0.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4598 2.3034 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5148 -1.9066 0.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2050 -1.4556 -0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3178 3.1380 -3.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 -3.2539 -1.9740 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8350 2.2802 1.9385 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 1.2856 0.8328 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6992 0.9542 1.6648 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3014 -1.5289 2.6225 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8305 -0.0623 2.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1666 -2.4118 1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8981 0.0323 0.4130 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5596 2.1000 -0.4415 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2442 -1.1402 -0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0345 -1.7613 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0126 2.2735 2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7001 3.3387 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9661 2.1815 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 3.0501 0.8004 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1733 -1.5662 2.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1994 -1.6088 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 -3.9069 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6747 -2.3927 2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 -1.7327 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1922 2.7884 3.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5389 -1.1702 -1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9148 -0.4669 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3261 3.2861 -2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 -3.1727 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5878 1.9891 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5344 -0.1288 -2.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3941 4.2954 -2.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8416 -4.1824 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4781 1.2238 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6595 0.7833 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6252 0.0047 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1886 -0.6648 -1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9511 -0.0428 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1025 -1.4022 -2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8651 -0.7801 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4408 -1.4597 -1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0032 0.5044 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3344 -1.9751 3.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8458 -0.0551 3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2214 0.2853 3.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4070 -0.2859 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9735 1.4215 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0017 -0.7129 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3332 4.1192 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2828 3.7842 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2931 1.6547 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8669 2.4673 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4973 3.1138 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9291 4.0122 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7088 -0.6695 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6578 -2.4301 2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8748 -4.2087 2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2043 -4.1281 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4805 -4.5514 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7744 -3.0488 2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3746 -2.8501 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0562 -1.4786 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1699 2.3073 4.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6902 3.7432 3.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3092 -1.1216 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 -0.1790 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2519 -1.8706 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2594 -0.9024 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0549 0.8297 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7618 -0.0940 -2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4814 4.9956 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3450 3.7869 -2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 4.8564 -3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6968 -3.7139 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1350 -4.6006 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4746 -4.9954 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 1.0668 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9632 0.9943 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1543 -0.6647 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2972 0.4823 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7718 -1.9355 -3.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9072 -0.8250 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1522 -2.0346 -2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 30 1 0 0 0 0
2 16 1 0 0 0 0
2 31 1 0 0 0 0
3 17 1 0 0 0 0
3 32 1 0 0 0 0
4 22 1 0 0 0 0
4 33 1 0 0 0 0
5 27 2 0 0 0 0
6 30 2 0 0 0 0
7 31 2 0 0 0 0
8 32 2 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 49 1 0 0 0 0
16 20 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
18 24 2 0 0 0 0
19 22 1 0 0 0 0
19 28 2 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
23 27 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 27 1 0 0 0 0
24 29 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
37 38 2 0 0 0 0
37 80 1 0 0 0 0
38 39 1 0 0 0 0
38 81 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 82 1 0 0 0 0
41 43 2 0 0 0 0
41 83 1 0 0 0 0
42 44 2 0 0 0 0
42 84 1 0 0 0 0
43 44 1 0 0 0 0
43 85 1 0 0 0 0
44 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3R,5S,7S,8S,9R,10R)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C35H42O9/c1-19-26-16-25-17-27(39)20(2)31(34(25,6)7)32(42-22(4)37)33(43-23(5)38)35(26,8)29(41-21(3)36)18-28(19)44-30(40)15-14-24-12-10-9-11-13-24/h9-15,25-26,28-29,32-33H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28+,29+,32-,33+,35+/m1/s1
4.3 InChlKey
OBBKIKZFVSBXJQ-QJKHZRRKSA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(C(CC(C2(C)C)CC1=O)C(=C)C(CC3OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)CC1=O)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 澳大利亚红豆杉 |
Australia Yew |
Austrotaxus spicata |
| 喜马拉雅红豆杉 |
Himalayan Yew |
Taxus wallichiana |
7. 相关靶点
8. 相关疾病
