3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
4.1620 0.6159 0.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5298 -3.0453 -0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5992 0.7833 -0.9702 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6818 -0.5534 -0.7294 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6982 0.3715 0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8384 -0.7860 -0.0828 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5962 -0.7700 0.4528 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2737 0.5711 0.0497 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0840 0.0162 -0.1470 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0529 1.6978 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 -2.0217 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4203 1.7956 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 0.6476 0.5871 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1523 -1.5245 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4190 -1.9468 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8122 0.3753 2.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8354 -1.9188 0.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5347 -0.6006 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4143 1.9460 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2092 0.3739 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9185 1.9317 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7776 -0.5478 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5090 0.7368 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4167 0.2400 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3110 0.6651 -2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4469 0.9475 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 -0.6800 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 -0.8502 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3258 0.5907 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6140 2.5506 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0743 1.7991 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4787 -2.8210 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -2.4258 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4813 1.9344 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8316 2.7079 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7025 0.6767 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7251 -1.8225 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 -2.0237 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9444 -2.8982 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4519 -1.9339 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4149 1.2265 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2892 -0.5302 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8441 0.4584 2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7976 -2.0496 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1972 2.0983 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0034 2.8090 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3516 2.8416 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1864 1.8881 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3305 -1.4357 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0608 -3.8458 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 0.9234 -3.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3544 2.0276 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4455 0.6385 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3221 0.6816 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 24 1 0 0 0 0
2 17 1 0 0 0 0
2 50 1 0 0 0 0
3 23 2 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 18 1 0 0 0 0
13 19 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
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 25 3 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
24 26 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(6S,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C22H28O4/c1-4-22(26-13(2)23)10-8-19-17-12-20(25)18-11-14(24)5-6-15(18)16(17)7-9-21(19,22)3/h1,11,15-17,19-20,25H,5-10,12H2,2-3H3/t15-,16-,17-,19+,20+,21+,22+/m1/s1
4.3 InChlKey
NVEXGWVOAPQSMX-OARMXLMKSA-N
4.4 Canonical SMILES
CC(=O)OC1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34)O)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[C@@H](C4=CC(=O)CC[C@H]34)O)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
