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
-2.3783 1.6580 -3.5418 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7251 1.1548 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0007 -1.5534 0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2900 -1.1416 0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7016 2.9085 -0.5887 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1710 1.1552 0.8790 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7735 -2.8776 -0.4212 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0696 -3.0695 -0.7738 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3427 -0.1614 1.0089 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8726 -0.1861 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1337 -1.6022 1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1597 -2.4288 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8929 0.8786 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7146 -1.9945 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0411 1.9545 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4797 2.1399 1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 3.0002 1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3286 0.7874 -1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 2.6008 1.0085 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4958 -3.4443 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 -1.5573 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9605 1.7403 -2.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7468 -3.8091 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7153 -0.8693 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2820 3.2350 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 2.7778 -1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 0.5593 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6150 -1.8557 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9120 0.0168 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2171 0.5680 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4083 -0.0165 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8889 -1.6893 2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1724 -1.9144 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9062 -3.3500 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5927 -2.6820 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2704 2.5822 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2474 1.1662 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5470 4.0497 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0653 2.9681 2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9669 -0.0342 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8922 2.9936 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3179 -4.1462 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6544 0.5621 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9951 -4.8231 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 2.8277 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 4.3201 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1549 3.0452 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8473 3.5576 -2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6531 -1.7394 -0.9822 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,15R)-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-SJKOYZFVSA-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
C[C@@H]1CCC2=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
