3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-4.5572 -0.7963 0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5006 -0.1875 -0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2824 0.5023 -0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1364 -0.3781 0.3541 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4012 0.9098 -0.0748 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0968 0.8774 0.2380 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7536 -0.3361 -0.4783 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6084 0.0131 0.0216 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5289 -1.5527 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2462 2.0264 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0081 -1.6605 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 1.4889 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2504 -0.4300 -0.0628 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7889 2.1832 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0055 -0.6890 1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 0.9185 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0154 -1.4825 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2838 2.0807 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9223 -0.0661 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4868 -1.5755 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4099 0.9036 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1205 -0.2262 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8683 -0.4384 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 -0.1300 -2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7498 -1.3754 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0040 -0.3134 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5164 -0.2661 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4843 1.0178 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2431 0.7698 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7081 -0.1487 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6993 -1.4331 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0086 -2.4966 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1530 2.9588 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 2.2378 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2019 -2.0214 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3639 -2.4363 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2944 2.1160 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1356 1.5736 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2897 -0.7423 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5018 2.9832 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4549 2.4909 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4469 0.0935 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 -0.8058 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5227 -1.6243 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9582 -1.2283 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5673 -2.4751 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8234 3.0218 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0348 -2.1520 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5615 -2.1265 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 1.8553 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4043 -0.1868 -3.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6256 -2.3935 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7947 -1.0798 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5036 -1.3257 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6398 0.5056 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6895 -1.2668 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9403 -0.3617 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9095 -1.0729 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8603 0.6758 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 23 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 24 3 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
23 25 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17R)-3-ethoxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C24H32O3/c1-5-24(27-16(3)25)14-12-22-21-9-7-17-15-18(26-6-2)8-10-19(17)20(21)11-13-23(22,24)4/h1,7,15,19-22H,6,8-14H2,2-4H3/t19-,20+,21+,22-,23-,24-/m0/s1
4.3 InChlKey
BKNXOKQXQDHUJC-ZUYVPRDGSA-N
4.4 Canonical SMILES
CCOC1=CC2=CCC3C(C2CC1)CCC4(C3CCC4(C#C)OC(=O)C)C
4.5 lsomeric SMILES
CCOC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]4([C@H]3CC[C@]4(C#C)OC(=O)C)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
7. 相关靶点
8. 相关疾病
