3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-2.0848 -2.1961 -0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7194 -0.7083 -0.5245 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3193 -1.9598 -0.5417 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2160 -2.9629 -0.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6165 0.1302 0.3173 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6288 0.6746 -0.7493 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0607 2.0469 -0.3735 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2747 1.9495 0.9646 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2274 1.4223 0.8460 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0717 -1.1702 -0.3971 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8572 -0.0292 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 1.2618 2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4123 0.5391 -2.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2410 -0.7483 -1.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2296 2.7220 -1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8416 1.6711 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8442 1.0574 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3915 -0.0961 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 2.2515 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0407 2.2219 1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 1.1728 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3127 -1.8105 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 -0.6378 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3526 -0.3178 -0.4428 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2652 -2.2637 1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9732 -2.0310 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3395 -2.1894 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7816 -0.0170 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9083 2.7248 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1885 2.9982 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1429 -0.8534 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5429 -0.3037 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8837 1.9844 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5218 1.0645 2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7487 0.4601 -2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0704 1.3994 -2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2778 -0.5253 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8805 -1.5201 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 3.8047 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7093 2.5920 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5622 2.0518 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4439 1.2023 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5123 0.6442 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7387 -0.6799 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 -0.3188 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 2.4041 -2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0177 3.2973 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 2.0747 2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0951 1.9344 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5889 1.3414 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9556 1.7427 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4883 -0.2424 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7878 -1.7194 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7817 -0.8718 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3616 -2.9190 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2811 -2.6597 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5340 -1.4441 2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9887 -3.0738 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3922 -1.6556 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0929 -1.8119 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5344 -3.2498 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 55 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 22 2 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8R,9R,10R,13S,14S,17R)-17-acetyl-17-hydroxy-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/C23H34O4/c1-14(24)23(26)12-9-20-18-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(18)8-11-22(20,23)4/h5,17-20,26H,6-13H2,1-4H3/t17-,18+,19+,20-,21-,22-,23-/m0/s1
4.3 InChlKey
IQCNQJXIOWBNAT-OGNUZGJXSA-N
4.4 Canonical SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O
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
7. 相关靶点
8. 相关疾病
