3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
6.2395 0.8102 -0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9091 -0.2848 1.8821 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3566 1.9691 -0.2097 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5053 0.2252 -0.0540 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9968 0.4107 -0.5196 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0652 -1.1693 -0.4717 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4993 -1.2714 0.0554 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8215 -0.7744 0.0801 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4462 -0.1906 -0.5362 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4441 1.3880 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8185 -2.3092 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2819 -2.1428 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9131 1.1612 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5884 1.7325 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3256 -0.6525 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 -2.5772 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0891 0.4588 -2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7579 -0.7323 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0959 1.8720 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 0.6682 0.3438 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5166 -0.2106 -2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6559 -2.0679 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9737 0.0529 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8701 -0.3398 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2602 1.2047 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1564 0.2850 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0093 0.4207 1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5409 0.5073 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2047 1.5561 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5251 0.2327 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0817 -1.2555 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4253 -1.1009 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 -0.7303 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4038 1.5675 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1077 2.3158 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4547 -3.2721 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7534 -2.3551 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8691 -2.9398 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 -2.2799 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9874 1.2137 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5112 1.9926 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 1.7877 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0951 2.6012 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8591 -1.4842 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5474 -0.7508 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 -3.3139 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2055 -3.0172 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6364 -0.4131 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1226 0.5038 -2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5876 1.3463 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3133 2.0282 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4575 2.7805 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7820 0.6761 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 -1.1661 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5461 -0.0367 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1852 0.5674 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4483 -2.7233 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7025 -1.2246 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6262 1.5784 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7205 0.1357 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6531 0.0070 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2685 0.0843 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7329 1.5788 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0772 2.1838 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 26 1 0 0 0 0
2 26 2 0 0 0 0
3 25 1 0 0 0 0
3 29 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 32 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 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 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 22 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
17 50 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 27 2 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C26H35NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-5,8,14,16,19-21,23-24H,6-7,9-13,15H2,1-3H3/t19-,20-,21-,23-,24-,25-,26+/m0/s1
4.3 InChlKey
HEZPFKLQXRMCLZ-MPSOBFSRSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CC=C4C5=CN=CC=C5)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)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
