3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
2.4352 0.0796 0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8344 -1.4237 -1.0398 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4565 1.2432 0.5342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0287 -0.0232 0.0213 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9620 -1.2084 -0.2975 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3994 -0.9480 0.1523 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9455 0.2934 -0.6165 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3036 -0.6146 -0.4778 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5252 1.1988 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2103 -2.4131 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0016 1.5151 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2714 -2.0744 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3221 -2.1400 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0724 0.3383 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4094 0.5563 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6990 -1.8698 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2317 -0.4864 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9981 1.8112 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5873 -0.2377 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6591 -0.4320 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3482 2.0421 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1421 1.0194 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7575 0.4377 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1578 -0.0060 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2567 0.8806 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6465 0.3957 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7454 1.2621 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1271 0.8036 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9904 -1.3489 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4156 -0.7492 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9457 0.0457 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3266 -0.5974 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0935 2.0773 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4291 1.0170 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4001 -2.5435 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -3.3433 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3039 2.3205 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0938 1.9219 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6832 -2.7475 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8543 -2.2237 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4123 -2.3168 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9192 -3.0587 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7545 1.1839 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 0.6305 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4538 -0.4904 2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6444 -1.9919 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3998 -2.6229 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4207 2.6348 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2141 -1.0364 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7660 3.0273 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 1.4658 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6760 0.4073 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2290 0.0052 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3179 -1.0459 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6691 2.1681 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1113 1.9162 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1784 0.8751 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7834 -0.6464 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7285 0.4174 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6824 1.2226 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6043 2.3082 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3130 -0.2305 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8974 1.4361 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2337 0.8637 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 22 1 0 0 0 0
3 55 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 48 1 0 0 0 0
19 22 2 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] heptanoate
4.2 InChl
InChI=1S/C25H36O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1
4.3 InChlKey
RFWTZQAOOLFXAY-BZDYCCQFSA-N
4.4 Canonical SMILES
CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C
4.5 lsomeric SMILES
CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)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
