3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 78 0 1 0 0 0 0 0999 V2000
2.0495 -0.3039 -0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2021 -1.8767 -1.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7032 1.0769 -0.7155 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3956 -0.2275 0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4469 -1.3331 -0.1765 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7990 -0.9864 0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3983 -0.1577 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3325 0.3226 -0.2048 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8183 -0.9013 -0.6255 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8898 1.0452 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9206 -0.0564 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7277 0.5962 1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5768 2.0766 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7252 -2.6035 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2839 1.4640 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6677 -0.8198 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 -0.1697 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3292 1.3039 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7367 -2.3672 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9829 -0.0723 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8334 1.4003 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6471 2.0491 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 0.7419 0.4141 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8217 -2.1144 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0866 0.0880 1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1764 -0.8934 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1525 -1.7439 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6834 -0.4224 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2714 1.9715 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7303 2.2282 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9694 -0.3171 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5536 1.0026 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6179 -1.4423 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6746 -0.8247 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5047 0.1056 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 -0.8576 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9468 0.8800 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1812 1.8688 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8176 -0.5319 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7790 0.5833 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5215 3.1134 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 -3.4973 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7919 -2.7472 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2102 1.8505 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6164 2.3034 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6312 -0.8350 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7347 -1.8674 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 -1.2028 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 0.2868 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4322 1.8074 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2543 1.3368 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4141 -2.5817 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0014 -3.0482 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8823 0.4536 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0604 -1.1052 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7298 1.9524 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8041 1.4268 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5229 2.6125 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7638 2.5425 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5356 1.0207 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 -3.0387 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 -2.3248 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 -0.7789 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6640 0.8834 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9660 0.4293 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0204 -1.6749 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8691 -2.5552 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1769 1.8291 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6930 2.8664 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1026 3.0597 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8587 2.4876 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6416 -1.1682 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 26 1 0 0 0 0
2 26 2 0 0 0 0
3 32 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 34 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 26 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
8 35 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
12 22 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 31 2 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 32 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
31 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] adamantane-1-carboxylate
4.2 InChl
InChI=1S/C29H40O3/c1-28-9-8-23-22-5-3-21(30)13-20(22)2-4-24(23)25(28)6-7-26(28)32-27(31)29-14-17-10-18(15-29)12-19(11-17)16-29/h13,17-19,22-26H,2-12,14-16H2,1H3/t17?,18?,19?,22-,23+,24+,25-,26-,28-,29?/m0/s1
4.3 InChlKey
NCXAMLZZPQRJGY-PVAKYVEVSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C45CC6CC(C4)CC(C6)C5)CCC7=CC(=O)CC[C@H]37
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
