3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
3.0030 -0.0981 -0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4880 0.6438 -1.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1561 -1.6387 -1.4489 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4713 -1.2325 -0.0348 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5480 -0.0982 0.1845 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8326 -0.9329 0.6001 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4136 0.3717 -0.0465 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0110 1.1625 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7768 -0.7307 -0.4969 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2917 -2.4837 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3884 1.5402 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8420 0.7267 0.5139 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7423 -2.2016 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8033 -2.1110 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8504 0.2175 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1839 -1.7896 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7216 -0.5210 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8040 1.1589 1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4329 1.9028 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8865 -0.5413 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5912 1.8874 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4111 0.6634 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1256 -0.6538 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3404 0.0989 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4205 0.1304 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3517 0.7436 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5619 0.8373 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4930 1.4506 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5981 1.4974 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 -1.3403 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6985 -0.7782 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5433 0.1541 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0537 1.0017 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 2.0047 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6408 -0.6926 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0984 -3.3864 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2380 -2.6360 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3017 1.9130 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7417 2.3827 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4331 -2.3990 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0212 -2.8702 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4130 -2.9989 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8916 -2.3706 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 0.5268 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2775 -0.6401 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5773 1.0346 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1321 -1.6812 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8495 -2.6404 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8179 1.2979 2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3086 0.4241 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2780 2.1109 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8892 2.8446 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4796 -1.4456 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9612 2.7700 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4029 -0.3768 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5097 0.7112 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4222 0.8745 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5227 1.9623 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4869 2.0474 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 23 1 0 0 0 0
2 22 2 0 0 0 0
3 23 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 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 31 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 2 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 2 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
4.2 InChl
InChI=1S/C26H30O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,12,14,16,20-23H,8-11,13,15H2,1-2H3/t20-,21-,22-,23-,25-,26-/m0/s1
4.3 InChlKey
QYOIZDDZJSQWGQ-IXKNJLPQSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2OC(=O)C4=CC=CC=C4)CCC5=CC(=O)C=CC35C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CCC5=CC(=O)C=C[C@]35C
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
