3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-3.9953 0.7098 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9244 0.2921 0.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5808 -0.5345 0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 0.3536 -0.4470 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7333 -0.8991 -0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7036 -0.8435 -0.5881 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4005 0.4090 0.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9537 -0.0374 0.1219 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8746 1.5962 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6365 -2.0573 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 1.7032 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 -1.5388 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8832 0.4575 -0.4323 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6708 0.5695 -1.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5037 -2.0856 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6033 -0.8305 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6248 1.6852 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 -2.0556 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0620 0.1335 1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1081 1.6388 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9016 -0.8710 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7352 0.3547 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2699 0.3549 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 0.2726 2.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2572 1.2228 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 -0.9507 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6827 -0.7524 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4028 0.2886 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9026 1.5619 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4064 2.5092 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 -2.9578 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4890 -2.3195 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6875 1.9640 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0415 2.5407 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 -1.6914 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5538 -2.1324 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8963 0.5201 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7010 0.6925 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1737 -0.2613 -2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2483 1.4755 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0025 -3.0488 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4974 1.7369 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2071 2.6074 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3314 -2.9915 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6143 2.4792 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 1.7163 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3992 -1.7917 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 0.3960 3.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1440 1.0950 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1060 2.2677 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2722 0.9283 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 23 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 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 26 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 19 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 12 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 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 24 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 25 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C22H26O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,5,7,13,17-20H,6,8-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
4.3 InChlKey
DQSVONCNGQQILU-ZCPXKWAGSA-N
4.4 Canonical SMILES
CC(=O)OC1(CCC2C1(CCC3C2C=CC4=CC(=O)CCC34)C)C#C
4.5 lsomeric SMILES
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@H]34)C)C#C
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
