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
4.8817 -1.2406 -0.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4636 -0.3020 -1.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1061 -0.4549 0.4033 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6935 0.8988 0.4494 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6652 -0.2768 0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1021 0.7184 -0.1524 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7237 -0.6594 0.1131 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1907 0.8664 -0.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3934 -1.3263 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0119 2.0565 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 -1.7033 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4791 2.1885 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1893 1.7192 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4392 -1.5711 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1116 -0.3820 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9311 0.0252 2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7112 1.0597 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 1.0999 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9384 -1.0296 1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9546 -1.4422 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4455 -0.2445 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1853 -1.0311 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 1.1941 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9966 0.8119 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9666 0.5871 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2260 -0.7954 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1572 -2.2689 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1534 1.9290 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5019 3.0025 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -2.6755 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2947 -1.8639 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6633 2.5272 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8752 2.9739 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2959 1.8089 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9994 2.7195 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0981 -2.4125 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 -1.8313 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3317 0.8637 2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 0.2663 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6743 -0.8437 2.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0343 1.7627 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0203 1.4754 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3325 1.2838 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5953 1.4594 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6335 -0.3466 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0187 -1.0328 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 -2.0292 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2762 -1.3410 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4283 -2.3426 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 21 2 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 6 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 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 18 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 20 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8S,9S,10R,13R,14R)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
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/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16+,18-,19-/m1/s1
4.3 InChlKey
RAJWOBJTTGJROA-ZXRSWKFCSA-N
4.4 Canonical SMILES
C[C@@]12CCC(=O)C[C@H]1CC[C@H]3[C@@H]2CC[C@@]4([C@@H]3CCC4=O)C
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
