3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-5.2047 0.1130 0.4755 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9610 -0.2728 -1.4595 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6377 0.9993 -1.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5249 0.4359 -0.1602 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9287 0.4884 0.4403 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3754 -0.7169 0.4714 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7474 -0.7221 -0.2088 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5728 -0.9185 0.2220 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5005 0.6055 0.0149 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2771 1.7950 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6680 -2.0719 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7597 -2.0416 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7175 1.7110 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7989 1.5297 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7697 -1.7960 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0487 -0.9725 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8905 0.8836 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2818 1.4824 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8909 0.0844 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8274 0.2118 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0446 -1.2906 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7975 0.9737 1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0285 1.0537 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5217 -1.5648 -1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 0.1843 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5133 -0.5309 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5615 -0.8416 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5542 -1.1222 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 2.2024 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 2.5262 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2314 -2.8459 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6436 -2.3722 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2318 -3.0103 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7457 -1.9299 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6884 1.5277 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2157 2.6799 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7102 1.3613 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 2.5461 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 -2.7858 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 -1.8756 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4429 -1.9867 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1306 -0.8049 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2457 0.2310 2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5242 1.9073 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8784 0.8513 2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4224 1.8576 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7860 2.1980 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1199 -1.6798 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9390 -1.5341 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3626 1.9126 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8915 1.1100 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 0.2199 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9547 1.0054 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8355 2.0696 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0655 0.8233 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3620 -1.7798 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7511 -2.3371 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9019 -1.6191 -2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 20 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 25 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 26 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 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 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
20 21 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,8R,9S,10S,13S,14S)-3,3-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C21H34O3/c1-19-11-12-21(23-3,24-4)13-14(19)5-6-15-16-7-8-18(22)20(16,2)10-9-17(15)19/h14-17H,5-13H2,1-4H3/t14-,15-,16-,17-,19-,20-/m0/s1
4.3 InChlKey
LLKUOQXUUFDONQ-BGZMIMFDSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)(OC)OC
4.5 lsomeric SMILES
C[C@]12CCC(C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)(OC)OC
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
