3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
-2.9770 1.4556 -0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0293 -1.3051 -0.7353 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8410 -1.6345 -0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 1.7104 -0.5751 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4829 1.2189 1.2448 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0168 -0.8778 -3.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0483 -3.5586 0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4068 3.1600 -1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7870 1.6029 0.6038 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4831 0.9115 1.2677 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2503 -1.6046 2.2140 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9364 -2.1542 1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2245 -0.0505 2.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0125 0.6674 0.2435 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7514 -1.5631 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3016 2.3235 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7832 -0.6162 -0.5932 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6044 -2.0741 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5577 1.9908 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 3.2961 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 -2.2737 0.0934 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3626 2.6838 1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0441 2.6714 0.2511 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4291 -1.7748 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0488 -3.6900 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 -1.6724 1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6800 -1.4523 -2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0288 2.3946 2.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1626 1.6424 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5289 -1.3572 -2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9665 -2.4014 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 2.1985 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0559 2.4710 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8281 -2.1042 -1.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1251 -1.6082 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7807 1.3742 -2.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 0.3072 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1817 -2.0398 3.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6730 0.2532 3.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 0.0792 3.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4743 0.4374 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1222 2.8868 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 1.5703 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 -0.2453 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8464 -3.0447 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4079 -1.4056 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 3.6462 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5136 4.1800 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 -3.3496 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6074 3.3925 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 3.2876 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8042 2.2240 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7430 3.4762 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1885 -4.2107 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9368 -4.0839 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1014 -3.9744 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1888 -1.8081 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 -0.7264 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 -2.3268 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1390 -0.4656 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2314 -1.4883 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3535 -2.1957 -2.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6790 1.9900 3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7747 3.1805 2.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5946 3.4445 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0120 2.6296 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2435 1.9476 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6679 -3.1244 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2230 -2.1502 -3.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5522 -1.5832 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1500 -0.6223 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0569 -2.1239 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0487 -1.5167 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8145 1.3718 -2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1241 1.7979 -3.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4935 0.3397 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 29 1 0 0 0 0
2 17 1 0 0 0 0
2 30 1 0 0 0 0
3 21 1 0 0 0 0
3 31 1 0 0 0 0
4 23 1 0 0 0 0
4 32 1 0 0 0 0
5 29 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 10 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 24 2 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 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 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 27 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 33 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 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
4.2 InChl
InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1
4.3 InChlKey
SKJSIVQEPKBFTJ-HUWILPJBSA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(CCC(C(=C)C3CC(C2(C)C)CC1OC(=O)C)OC(=O)C)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]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)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 |
| 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
