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
4.1085 0.4935 0.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8454 -2.5749 1.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6356 0.8732 -0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6889 -0.3090 -0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6640 0.2447 0.4919 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8243 -0.7626 -0.3253 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6201 -0.8752 0.1734 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3012 0.5206 0.0705 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0639 0.0444 -0.1638 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0147 1.6334 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 -2.0185 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4665 1.6232 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7729 0.4689 0.5849 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1425 -1.4934 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4236 -1.9092 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7508 -0.1002 2.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8629 -2.0113 -0.1297 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5455 -0.6645 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4631 1.8332 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2065 0.7237 -1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9706 1.7579 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7835 -0.5302 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5413 0.7287 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3813 0.2508 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 1.2765 -2.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3721 0.7762 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7649 -0.4132 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6091 -1.1952 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3343 0.7872 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 1.9783 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5614 2.3767 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 -2.6379 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 -2.6389 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5470 1.5137 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8791 2.6106 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7579 0.2668 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7052 -1.9789 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 -1.7799 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 -2.8913 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4200 -1.6410 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2304 -1.0667 2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3377 0.6570 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7735 -0.1377 2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4086 -2.7154 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2361 2.2124 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0715 2.5669 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4123 2.7326 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2483 1.4897 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3016 -1.3499 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5295 -1.9116 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 1.7669 -3.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2340 0.2740 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2497 1.8567 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3861 0.5739 0.8885 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
[(6R,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-VIHHZYQKSA-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
