3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-5.7203 -0.1069 0.4622 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.8302 1.3917 0.3320 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0122 2.4092 0.9798 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2713 1.8707 -1.1186 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2307 0.3214 -0.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8431 0.0292 0.1309 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2818 -1.0761 -0.4572 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7069 -0.3214 1.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2867 1.7243 1.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0907 0.0519 -0.0333 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4205 -1.3447 -0.2142 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0298 -1.2591 0.2610 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5819 0.0446 -0.5570 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8517 -0.2208 -0.5353 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2256 1.2270 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2665 1.1535 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1991 -2.4083 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3185 -1.2156 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9106 -2.5099 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3043 1.3041 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2105 -0.5815 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6830 -2.2850 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6359 0.0722 -2.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8826 -0.4428 -2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8253 -1.2190 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2627 -1.8563 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8202 1.2985 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4457 0.0383 0.4047 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5509 1.0885 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4887 1.4496 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7249 1.3728 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1390 0.2181 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4398 -1.6316 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9744 -0.9157 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 1.2800 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6229 2.1778 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3714 1.3604 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8165 1.9475 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8928 -3.4033 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9565 -2.3547 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6871 -3.1228 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8405 -3.1237 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1013 1.3932 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 2.2125 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2617 -3.1401 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6564 -0.0356 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0470 -0.7376 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 1.0188 -2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8969 -0.3556 -2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2695 -1.4326 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5326 0.2986 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2670 -2.0979 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1122 -1.3097 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1249 -2.3809 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0746 1.3841 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2251 2.2031 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2988 0.0175 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3765 1.6285 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3854 0.5027 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2855 2.2221 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 21 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
9 29 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 25 1 0 0 0 0
19 26 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 27 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 26 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(trifluoromethylsulfonyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C22H29F3O5S/c1-13(26)29-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(21(17,3)11-9-18(16)20)30-31(27,28)22(23,24)25/h4,7,15-18H,5-6,8-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1
4.3 InChlKey
MCIVSCZCJRGEJR-ZKHIMWLXSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC=C4OS(=O)(=O)C(F)(F)F)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4OS(=O)(=O)C(F)(F)F)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
