3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
5.6728 -1.4378 0.6823 I 0 0 0 0 0 0 0 0 0 0 0 0
-5.9187 -0.0975 0.2178 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1645 -0.4234 0.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6635 -0.4188 -0.2067 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6153 0.8296 -0.2479 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0430 0.7564 0.2991 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3013 0.9244 0.2766 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8075 -0.4979 -0.1949 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5974 -1.7490 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0874 2.1304 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 2.1537 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0846 -1.7119 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4543 -1.5828 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8044 1.0090 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0133 1.9131 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7508 -0.5825 -1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9639 -1.5104 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5536 -0.1616 0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1879 -0.1214 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 -0.6368 -1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3042 1.2152 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1935 -0.3335 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 0.8177 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9357 0.6815 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2042 0.9562 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 -2.0186 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1234 -2.5672 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4222 2.9913 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0239 2.2587 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0182 3.0676 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6334 2.2133 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1492 -1.6865 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 -2.6469 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 -1.5756 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0962 -2.5513 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2139 1.9464 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0006 1.0506 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8178 2.7369 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0156 2.2910 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 -1.5663 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7764 -0.4994 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1662 0.1670 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1963 -1.7214 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4626 -2.3080 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5232 -0.0592 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4799 -1.5210 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9141 -0.7479 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3735 0.2287 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2002 1.7474 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3820 -0.8424 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 50 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 21 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,8R,9S,10S,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C19H29IO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h6,12-16,21H,3-5,7-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1
4.3 InChlKey
BLIQDKQGZDUBOT-LUJOEAJASA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3CC=C4I)C)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4I)C)O
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
