3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
5.2726 0.4722 0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9864 -0.8999 -1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6023 -1.2718 -0.5194 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7631 -0.8188 -1.0285 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 -0.3454 -0.0747 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2878 0.9056 0.2688 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6992 0.7067 -0.2888 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3830 -0.5477 0.2925 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0380 -0.2162 0.5130 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1328 -1.6864 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5989 -1.7629 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7373 1.8155 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 2.1701 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 1.1876 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7539 -0.3248 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9431 -1.2685 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0340 1.1340 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 -0.5632 1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 2.2269 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 -0.4691 2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0930 1.3746 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4384 -1.0892 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8976 0.3179 -0.3038 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1336 -0.3955 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3124 -0.6516 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3266 -0.3473 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3419 1.0283 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5873 0.5655 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1105 -1.8628 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5890 -2.5202 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6311 -1.8265 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0531 -2.6907 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5133 2.6930 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8145 2.1474 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 3.0517 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8432 2.2485 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7820 -1.2210 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6612 -2.2822 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1852 1.2790 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8909 1.5143 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1882 0.2614 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0592 -1.4880 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6113 -0.5056 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3044 3.1931 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3474 0.1779 2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8067 -1.5074 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0407 -0.2837 2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4210 2.3686 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3366 1.3412 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6751 -1.3004 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9768 -1.8503 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7771 0.4839 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2454 -0.2393 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3771 -1.6137 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9773 -1.1010 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8443 0.2842 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9959 -1.3474 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 24 2 0 0 0 0
3 4 1 0 0 0 0
3 15 2 0 0 0 0
4 53 1 0 0 0 0
4 54 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 17 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 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
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8R,9S,10R,13S,14S,17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C21H32N2O2/c1-13(24)25-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23-22)21(17,3)11-9-18(16)20/h4,15-18H,5-12,22H2,1-3H3/b23-19+/t15-,16-,17-,18-,20-,21-/m0/s1
4.3 InChlKey
AVVTXAOOIGIGOW-QHWRBBGISA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=NN)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]\4([C@H]([C@@H]3CC=C2C1)CC/C4=N\N)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
