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
-4.9057 0.9012 -1.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9913 -0.0683 -0.1179 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 0.4318 -0.5894 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9058 -0.7710 0.1517 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4064 -0.9117 -0.1214 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0343 0.2399 -0.2179 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3199 0.3749 0.3741 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8437 1.7137 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 -1.9319 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3116 1.6493 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2283 -1.2939 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2044 -2.1277 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3711 0.3661 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8326 0.2564 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6583 -2.2967 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4502 -1.0120 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3708 0.6793 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6557 1.3966 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8479 -1.1057 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0438 1.2889 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 0.0383 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6445 1.0362 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7404 1.1464 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 -0.6176 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 -1.0369 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 0.4487 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0524 1.8784 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2318 2.5919 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8221 -2.7094 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5362 -2.4019 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0368 1.7248 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 2.5460 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 -1.5686 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9025 -1.6905 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3442 -3.0444 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1488 -2.0020 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 0.3427 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8533 -0.5146 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8235 1.2470 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6843 -2.7115 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1374 -3.0256 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8140 0.6027 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 2.3935 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3202 -2.0835 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5957 2.2229 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8863 1.3527 3.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6363 1.6946 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4883 1.7637 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7964 0.8738 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 42 1 0 0 0 0
2 21 1 0 0 0 0
2 23 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 13 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 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 18 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 19 1 0 0 0 0
17 22 3 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
4.2 InChl
InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1
4.3 InChlKey
IMSSROKUHAOUJS-MJCUULBUSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC
4.5 lsomeric SMILES
C[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
