3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-4.8082 0.9608 -0.6403 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1138 0.0297 -0.1869 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4283 0.4113 -0.3038 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7566 -0.9251 0.0853 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2638 -0.9514 -0.2509 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9142 0.0907 0.0413 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4527 0.1822 0.5427 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7490 1.5379 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6686 -1.9778 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0824 -1.3643 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2215 1.5566 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3129 0.7529 -1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3908 -2.2906 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9615 0.1508 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8341 -2.3051 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6009 -1.0420 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9920 2.0642 -2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2120 0.1602 1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7623 1.2755 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9959 -1.0646 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1480 1.2368 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7647 0.0685 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4541 0.2163 2.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8389 1.2266 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8318 -1.0611 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1265 -0.7915 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 -0.0316 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 1.3737 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1537 2.5347 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6233 -2.9269 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3946 -2.1821 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5450 -1.3893 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7258 -1.9625 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0216 1.9149 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1823 2.3048 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 -0.0286 -2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2682 0.8258 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 -3.1275 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 -2.4515 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8375 -2.4436 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3467 -3.1678 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2984 2.6874 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3242 2.6843 -2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 1.8997 -2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7091 0.6089 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 2.2045 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4842 -1.9785 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6817 2.1541 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6680 0.2661 3.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8965 1.0157 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7532 1.5111 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5488 2.0396 -0.5809 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 22 1 0 0 0 0
2 24 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 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 21 2 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
4.2 InChl
InChI=1S/C22H28O2/c1-4-21-12-10-18-17-9-7-16(24-3)14-15(17)6-8-19(18)20(21)11-13-22(21,23)5-2/h2,7,9,14,18-20,23H,4,6,8,10-13H2,1,3H3/t18-,19-,20+,21+,22+/m1/s1
4.3 InChlKey
NXKYEZGQCNWQRT-AANPDWTMSA-N
4.4 Canonical SMILES
CCC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC
4.5 lsomeric SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC
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
