3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-6.8371 1.3183 0.2975 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2724 0.0842 1.2998 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2887 2.2129 -1.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 0.9465 1.8515 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1319 0.0262 1.6448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4047 -0.9089 -0.6554 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9841 -0.9973 -0.0152 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1445 0.3412 -0.0580 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8643 0.2295 -0.3339 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2737 1.6366 -0.1190 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6216 0.4640 -0.6025 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1921 1.4365 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2034 -2.1993 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8907 -2.1991 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1645 -0.2885 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 -0.8801 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6344 -2.0972 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2030 -1.6350 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 0.4862 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7145 0.7679 -2.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3475 1.6004 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2466 0.5877 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4393 -1.0134 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2957 -2.5663 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4653 1.4733 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0976 0.1529 0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2347 1.0207 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3050 -0.8013 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8049 -1.0157 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 2.3849 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2000 1.3004 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7701 2.3461 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 -3.0460 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2196 -2.4271 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5706 -3.0669 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9554 -2.4717 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6374 -2.0430 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 -3.0173 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5573 1.4767 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2224 0.4223 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8147 -0.2392 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4919 1.8144 -2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7327 0.5911 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0476 0.1428 -2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9396 2.6027 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3058 1.5074 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8986 -1.9816 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1884 -2.0304 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9675 -3.2164 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5816 -3.1933 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9371 2.3312 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8802 1.9451 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3447 0.2441 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 8 1 0 0 0 0
3 10 1 0 0 0 0
3 46 1 0 0 0 0
4 22 2 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 23 2 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 24 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 25 2 0 0 0 0
21 45 1 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9R,10S,11S,13S,14S)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C22H26ClFO3/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,24)18(27)10-20(16,2)19(12)17(26)11-23/h6-7,9,15-16,18,27H,4-5,8,10-11H2,1-3H3/t15-,16-,18-,20-,21-,22-/m0/s1
4.3 InChlKey
YWRGNRUKHBYFTD-QEYSUVLUSA-N
4.4 Canonical SMILES
CC1=C(C2(CC(C3(C(C2C1)CCC4=CC(=O)C=CC43C)F)O)C)C(=O)CCl
4.5 lsomeric SMILES
CC1=C([C@]2(C[C@@H]([C@]3([C@H]([C@@H]2C1)CCC4=CC(=O)C=C[C@@]43C)F)O)C)C(=O)CCl
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
