3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-2.4006 0.1869 -3.7105 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7614 2.1152 0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3140 -1.9490 0.8128 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7260 -0.9119 0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 2.5122 -1.0119 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4718 1.8341 0.4042 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5825 -2.0969 -0.5558 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 -1.8814 -0.9448 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0303 -0.6783 1.0956 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4602 -1.1298 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 -2.5193 2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1538 -3.0996 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0089 0.2949 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0098 -2.0142 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7983 1.6771 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6304 2.3911 1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2513 2.3656 2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2272 -0.1911 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 2.8803 1.2925 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5972 -3.3172 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0030 -0.9336 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2031 0.6543 -2.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8600 -3.2836 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9562 0.0643 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7836 4.1991 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9711 1.9899 -2.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7985 1.4326 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 -0.5917 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5714 -0.2435 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9512 -0.4499 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0942 -1.1963 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9105 -2.4440 3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1661 -3.1249 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 -3.8776 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 -3.5234 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 3.4420 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 1.9986 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3449 2.9779 2.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0421 1.3481 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 -1.2486 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7708 3.0428 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0050 -4.2218 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7680 1.2809 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3638 -4.1646 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1071 4.1049 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7389 4.5629 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3864 4.9637 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9390 2.7027 -3.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0649 -0.1827 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 27 2 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 14 2 0 0 0 0
4 21 1 0 0 0 0
5 15 1 0 0 0 0
5 26 2 0 0 0 0
6 19 1 0 0 0 0
6 27 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 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 15 2 0 0 0 0
13 18 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 25 1 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 24 2 0 0 0 0
22 26 1 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
4.2 InChl
InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12?,17-/m1/s1
4.3 InChlKey
OEBIHOVSAMBXIB-RGUGMKFQSA-N
4.4 Canonical SMILES
CC1CCC2=C(C=C(C=N2)F)C3CCCN3C4=NC5=C(C=NN5C=C4)C(=O)N1
4.5 lsomeric SMILES
CC1CCC2=C(C=C(C=N2)F)[C@H]3CCCN3C4=NC5=C(C=NN5C=C4)C(=O)N1
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
