3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
-0.2498 2.0246 -1.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9611 -0.1050 -0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 -3.6706 -0.9656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 1.4556 2.9418 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0569 1.4094 -3.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4271 0.2509 2.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8659 0.0751 -0.1819 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4772 0.8329 0.0406 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7478 -0.2893 -1.0362 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3131 -1.7675 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4316 0.7753 -1.1421 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8408 -1.3587 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5317 -2.1372 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5605 -0.1297 0.2913 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5807 -0.0396 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9903 -2.4803 -0.1865 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8212 2.1998 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3069 -1.1980 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7441 1.2863 1.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0237 -1.9843 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7721 0.9007 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4445 2.0894 2.0526 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2891 -1.9252 -2.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5321 -2.7437 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 -2.4348 2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7415 3.4112 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1306 2.0538 -2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7827 0.0952 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2372 3.0143 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2153 0.0950 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1994 0.2943 1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9832 0.3118 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4825 -0.1265 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 0.6171 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8758 -1.7384 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6534 -1.2853 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3301 0.8573 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5740 -0.4901 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0147 -0.7236 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 -2.7220 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1376 -1.9032 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2238 -0.6655 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1145 1.0638 2.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5156 1.8904 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2996 1.0174 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 1.9016 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7345 0.3988 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6631 3.0767 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6920 -2.9293 -2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 -1.2062 -2.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 -1.7736 -3.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1271 -2.8070 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 -3.7652 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2254 -2.4468 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 -2.8389 3.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0505 -1.5935 3.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -3.2377 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0575 4.3042 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4179 3.5618 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0519 -3.8805 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 1.3698 3.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8316 4.0230 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 2.7041 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9601 3.0156 -2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3362 0.9026 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4168 -0.8641 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0266 1.2499 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2264 0.2878 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1035 -0.5017 2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 27 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 16 1 0 0 0 0
3 60 1 0 0 0 0
4 22 1 0 0 0 0
4 61 1 0 0 0 0
5 27 2 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 20 2 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 22 1 0 0 0 0
17 26 2 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 25 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] propanoate
4.2 InChl
InChI=1S/C25H38O6/c1-8-19(29)31-18-11-13(2)20-17(28)12-25(7)10-9-16(27)14(3)21(25)23(30-15(4)26)22(18)24(20,5)6/h16-18,21-23,27-28H,3,8-12H2,1-2,4-7H3/t16-,17-,18-,21-,22-,23-,25-/m0/s1
4.3 InChlKey
IVGZBYIFMCDTOB-YQBUJCNTSA-N
4.4 Canonical SMILES
CCC(=O)O[C@H]1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)O)C)O)C
4.5 lsomeric SMILES
-
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 |
| 云南红豆杉 |
Yunnan Yew |
Taxus yunnanensis |
7. 相关靶点
8. 相关疾病
