3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-4.7910 -0.8450 1.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6863 2.9658 -0.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1495 -0.6610 0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3842 -0.5052 0.5456 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6577 0.7246 -0.0437 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1544 0.7124 0.2428 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4754 -0.5577 -0.4024 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8629 -0.1505 0.2037 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7949 -1.7656 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4895 1.9033 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2645 -1.8441 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9353 1.3679 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 1.9461 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2294 -0.6427 2.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9903 -0.5816 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0166 1.9591 0.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7093 0.6170 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2234 -0.3925 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7149 -1.7831 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1066 0.5687 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -1.8111 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7983 -0.6362 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5165 -0.5889 -2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7655 0.7132 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 0.6988 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3286 -0.4864 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0054 -1.7797 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2568 -2.6689 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4136 2.7661 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1671 2.2290 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 -2.0738 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 -2.7032 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3612 1.5712 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5655 1.9055 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0762 2.8722 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 1.9654 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7468 -1.5392 2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1877 -0.7386 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6416 0.2135 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0624 2.2606 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7535 -0.4869 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 -2.7247 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6615 1.4838 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 2.6104 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6256 -2.7603 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7755 -0.7632 -3.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4607 -1.5781 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 41 1 0 0 0 0
2 16 1 0 0 0 0
2 44 1 0 0 0 0
3 22 1 0 0 0 0
3 47 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 24 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
18 23 3 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S,8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,17-triol
4.2 InChl
InChI=1S/C20H24O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,4-5,10,14-15,17-18,21-23H,6-9,11H2,2H3/t14-,15-,17+,18+,19+,20+/m1/s1
4.3 InChlKey
XFBUZQAUNLRYCT-VTPPTGSRSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2(C#C)O)CC(C4=C3C=CC(=C4)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)C[C@@H](C4=C3C=CC(=C4)O)O
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
