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
-1.2621 -0.7489 -1.0394 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1153 -0.7827 -0.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6951 2.6804 -0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0898 1.0241 0.8645 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4668 -1.1775 -1.2174 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2446 -1.4639 -0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6368 0.6690 0.3283 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8392 -0.5520 0.8377 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6293 -0.2336 1.1578 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3309 0.2983 -0.1320 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0377 0.0147 0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9699 1.1423 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8755 0.5721 0.0825 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5355 1.4516 -0.8128 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7275 -1.1185 1.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 -0.8940 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 -1.4920 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7079 1.8285 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5205 -0.6679 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8236 -1.2375 1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5240 0.8574 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1686 1.7645 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1708 0.9869 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0401 0.7441 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6621 -1.2292 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4566 -0.6140 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1301 1.9133 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2819 -1.4728 -1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2206 -2.2627 -2.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8251 -1.3156 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 0.5235 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0662 0.3699 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 2.0377 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 1.6028 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5322 -2.1813 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 -0.5915 2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -0.4424 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5961 -1.8789 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8828 -1.8301 2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2354 -2.3130 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3275 1.5798 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 2.7306 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7304 2.1089 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9347 -0.5367 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2906 -2.1759 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1382 0.1476 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2470 1.8569 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2128 1.7639 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5468 1.7478 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0110 2.7267 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4122 0.8679 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5061 1.5104 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 3.3680 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0813 -2.1122 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7212 1.4235 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5576 2.8107 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1548 2.2134 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0898 -1.5869 -3.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3994 -2.9819 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1575 -2.8114 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 28 1 0 0 0 0
3 14 1 0 0 0 0
3 53 1 0 0 0 0
4 23 2 0 0 0 0
5 26 2 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 34 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 20 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 25 2 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1
4.3 InChlKey
JKQQZJHNUVDHKP-FQJIPJFPSA-N
4.4 Canonical SMILES
CC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)OC(=O)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
