3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
5.0448 -1.0390 0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8777 0.0876 0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1476 -0.4490 0.2865 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6423 0.7778 -0.2611 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0785 0.7231 0.2653 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8037 -0.5677 -0.1591 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6318 -0.4696 -0.2576 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6158 -1.7923 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0968 -1.7356 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0553 1.8380 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0483 2.0821 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2597 0.9291 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4604 -1.4529 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 -0.2198 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3968 1.2846 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5364 2.0446 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9403 -0.7932 -1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 -0.9333 -1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7603 1.0211 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9700 -1.3790 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4866 0.0435 0.5877 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2106 -0.2999 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6567 0.7470 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0086 0.7348 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5696 -2.1197 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 -2.5768 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1656 -1.6412 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5868 -2.6843 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 2.7853 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 2.0198 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3413 2.9066 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1857 2.3223 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1386 -2.4863 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2680 -1.2469 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5787 1.5773 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2249 1.5910 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 3.0055 0.0904 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9751 -0.8549 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4746 -1.7307 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5181 -0.0016 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3901 -1.9824 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0278 -0.3339 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6914 -0.8574 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0364 0.8288 -1.3753 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1264 2.0356 -0.1257 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4805 -2.0519 1.0980 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2323 -1.7471 -0.6015 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3605 0.3530 1.6325 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.3261 -0.5368 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 21 1 0 0 0 0
2 49 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 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 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
M ISO 6 37 2 44 2 45 2 46 2 47 2 48 2
4. 国际命名与标识
4.1 IUPAC Name
(3S,8R,9S,10R,13S,14S)-2,2,3,4,4,6-hexadeuterio-3-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1/i3D,7D2,11D2,13D
4.3 InChlKey
FMGSKLZLMKYGDP-BQXVJGQMSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C
4.5 lsomeric SMILES
[2H]C1=C2[C@](CC([C@](C2([2H])[2H])([2H])O)([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3C1)CCC4=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
