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
4.8461 -0.5802 -0.8749 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0494 2.6741 -0.9767 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8736 -0.8212 1.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6076 0.6670 0.2999 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3987 -0.3010 -0.6082 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1548 0.8515 -0.1501 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5612 -0.5304 -0.1266 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7155 -1.6790 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8189 -0.1840 0.0239 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5098 1.8956 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2252 -1.6013 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0435 -0.4051 -0.5958 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9451 1.3337 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5996 1.8460 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 0.1487 -2.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0482 2.0194 0.2935 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7678 0.6971 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7648 -1.7630 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9794 -0.9496 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2735 -1.6388 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9956 0.5585 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7910 -0.6654 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1095 -1.5724 2.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5647 0.2461 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1386 1.2470 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 -0.8710 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7713 -2.0973 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2266 -2.3923 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3479 2.4552 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 2.5824 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 -1.4128 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2081 -2.5922 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0494 -0.1189 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5051 1.8506 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 1.5339 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0937 2.8184 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5778 1.5000 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 0.2439 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0127 -0.5825 -2.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 1.1143 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5641 2.6842 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 -2.2194 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4120 -2.4527 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7016 -0.3221 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7348 -2.6163 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5709 -1.2911 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4789 1.3541 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6106 3.5346 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2241 -2.1250 3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 44 1 0 0 0 0
2 16 1 0 0 0 0
2 48 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 13 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 17 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 3 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C20H26O3/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/h1,10,13-15,17-18,22-23H,4-9,11H2,2H3/t13-,14-,15-,17+,18-,19+,20+/m1/s1
4.3 InChlKey
RONQVEAZNZIVHW-BHJGDWCPSA-N
4.4 Canonical SMILES
CC12CCC3C4CCC(=O)C=C4C(CC3C1CCC2(C#C)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4[C@@H](C[C@H]3[C@@H]1CC[C@]2(C#C)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
