3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
6.0380 1.4081 0.8927 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6186 0.8926 -0.7364 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 0.6454 -1.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 0.0988 2.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3390 -1.1354 1.4221 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4001 1.7337 -1.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3202 -0.5815 0.5051 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3914 -1.0996 -0.6169 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0581 -1.3213 -0.1574 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6741 -0.5423 -0.2705 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6469 0.0382 0.3551 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1704 -2.2792 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6329 -1.7664 -1.2387 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7620 0.7818 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 0.7202 1.4056 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1701 -0.0887 0.7543 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9035 -1.8942 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4212 -1.5521 1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3761 -2.0222 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9276 -0.3704 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9081 -0.7028 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6191 -2.8957 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 -0.9875 1.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7365 1.2799 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8518 1.3660 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6127 0.8598 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9400 -0.1124 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7626 1.8734 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0623 2.6289 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4462 1.2072 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3948 3.8178 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3503 -0.3428 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0756 -2.0572 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8238 -2.5466 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0672 -3.1690 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8243 -1.4147 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8256 1.5115 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 1.1704 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0427 1.7595 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5284 -2.8846 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8070 -1.2548 -2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9485 -2.4772 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4500 -1.8577 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 -1.0822 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5056 -2.7903 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9331 -2.3739 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4810 -3.7050 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6513 -2.5436 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4922 -3.3238 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8802 -1.9343 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4920 -1.2370 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 -0.4977 2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2886 1.8094 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2594 0.5957 3.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4324 -0.5716 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1228 2.8464 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1341 2.8341 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6728 2.5163 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3134 3.6674 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5624 4.7267 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7976 3.9859 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 11 1 0 0 0 0
3 10 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 54 1 0 0 0 0
5 20 2 0 0 0 0
6 30 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 22 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 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 26 1 0 0 0 0
21 27 2 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 28 2 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
25 29 1 0 0 0 0
27 30 1 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9R,10S,11S,13S,14S,16S,17R)-4'-chloro-5'-ethyl-9-fluoro-11-hydroxy-10,13,16-trimethylspiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,2'-furan]-3,3'-dione
4.2 InChl
InChI=1S/C25H30ClFO4/c1-5-18-20(26)21(30)25(31-18)13(2)10-17-16-7-6-14-11-15(28)8-9-22(14,3)24(16,27)19(29)12-23(17,25)4/h8-9,11,13,16-17,19,29H,5-7,10,12H2,1-4H3/t13-,16-,17-,19-,22-,23-,24-,25-/m0/s1
4.3 InChlKey
LXZPFTQONPQBQD-TUZVJILZSA-N
4.4 Canonical SMILES
CCC1=C(C(=O)C2(O1)C(CC3C2(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)C)Cl
4.5 lsomeric SMILES
CCC1=C(C(=O)[C@@]2(O1)[C@H](C[C@@H]3[C@@]2(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)C)Cl
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
