3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
4.4153 0.5444 0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 0.2701 0.2396 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0957 -1.0080 0.0885 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3294 -0.8490 0.6501 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0384 0.3204 -0.1163 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3142 -0.2373 -0.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9964 -2.1097 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 1.4182 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4258 -1.6693 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5533 0.4575 0.2548 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1182 -2.1578 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1661 1.5826 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 0.7097 1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5322 -1.9877 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2538 -0.8957 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2688 1.4028 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9752 1.9702 1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3515 -0.2951 -1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7858 1.3356 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 -1.1228 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5258 2.7382 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2884 -0.0744 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3817 -0.3427 -3.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9736 -1.2264 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2821 -0.6000 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0197 0.0534 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7558 -3.0858 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9035 -2.2006 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1547 1.1639 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8016 2.3626 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6346 0.8897 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0676 -1.6886 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8637 -2.3781 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6219 -2.9524 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1492 -2.4858 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 -0.0670 2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1956 0.8956 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 -1.7350 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0608 -2.9451 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9922 1.1394 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9569 2.4404 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9814 1.7522 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0897 2.5668 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5371 2.6395 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4155 1.3803 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2571 2.0415 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0783 1.6398 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9079 -2.1130 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4995 2.8910 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 3.5687 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2785 -0.2663 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3295 -0.1568 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4077 -0.3848 -4.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 45 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 25 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 21 2 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 20 2 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 3 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 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
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
4.2 InChl
InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
4.3 InChlKey
RPLCPCMSCLEKRS-BPIQYHPVSA-N
4.4 Canonical SMILES
CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CCCCC34
4.5 lsomeric SMILES
CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34
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
