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
-0.4351 -3.0588 -1.5184 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0155 0.2783 1.8125 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 2.1122 -0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 -1.1495 2.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1641 1.4196 -1.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7072 -3.1441 -3.4449 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7774 0.9886 0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0023 3.8680 -0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -2.6407 1.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0722 -1.1543 1.4007 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8345 -1.6375 0.5037 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7238 -0.7581 -2.0572 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1189 -1.8973 -1.0260 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6237 0.5022 -2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0358 -0.0518 0.8009 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4941 -0.6259 2.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4558 1.3001 0.3236 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3456 1.1769 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0782 -2.7084 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5524 -1.5945 3.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7643 -0.3373 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9970 -2.3793 1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5429 -2.1687 2.5951 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0760 1.5271 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0728 0.1142 -2.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 1.5047 -3.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0350 0.9291 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0240 -4.0309 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3837 2.3403 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6780 -3.3680 -2.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9787 1.1456 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1160 3.3782 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5424 -1.5295 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5269 -4.0406 -3.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9241 2.3671 2.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2921 4.1077 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4151 -0.3496 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5189 -0.4610 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4586 0.6401 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4736 1.7445 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3081 0.5501 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3625 2.7872 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1970 1.5928 -1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2242 2.7113 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 -0.8090 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8182 -1.1270 -3.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1836 -2.1273 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6185 -0.5216 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 -0.3684 3.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9435 0.3039 2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1282 1.8172 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 -2.4133 3.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0961 -1.0590 4.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3783 -1.1431 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1317 -0.1439 -2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4282 -2.7789 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8282 -2.1049 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4809 -3.2021 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0619 -2.9514 3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1021 -0.2163 -3.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7632 0.9593 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4948 -0.7176 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9380 2.3441 -3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2583 1.0134 -4.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2377 1.9469 -3.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5370 -4.5099 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5056 -4.6955 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0816 3.1182 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4164 2.8607 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9005 1.7021 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7405 -4.9612 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3837 -3.3630 -3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3284 -4.2960 -4.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3834 2.1427 3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 2.7096 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4848 3.1754 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0570 4.2471 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6956 3.5502 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9689 5.0899 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1047 0.5747 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7654 -1.4109 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8368 1.8372 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2976 -0.3139 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3874 3.6564 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8679 1.5340 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9170 3.5228 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 30 1 0 0 0 0
2 15 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 23 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 22 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 21 1 0 0 0 0
12 46 1 0 0 0 0
13 47 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 48 1 0 0 0 0
16 20 1 0 0 0 0
16 49 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 23 1 0 0 0 0
19 28 2 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 27 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 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,2R,3R,5S,8R,9R,10R)-2,9,10-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(39)18-25-31(41-21(3)36)30-20(2)27(44-28(40)15-14-24-12-10-9-11-13-24)16-17-35(30,8)33(43-23(5)38)32(42-22(4)37)29(19)34(25,6)7/h9-15,25,27,30-33H,2,16-18H2,1,3-8H3/b15-14+/t25-,27-,30-,31+,32+,33-,35+/m0/s1
4.3 InChlKey
BAYHEZUZRPMUDM-RZHPVIQDSA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)CC1=O)OC(=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(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=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 |
| 红豆杉 |
Chinese Yew |
Taxus chinensis |
| 浆果紫杉 |
Common Yew |
Taxus baccata |
| 美丽红豆杉 |
Maire Yew |
Ta xus ma i rei |
| 云南红豆杉 |
Yunnan Yew |
Taxus yunnanensis |
| 紫杉 |
Japanese Yew |
Taxus cuspidata |
7. 相关靶点
8. 相关疾病
