3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
-1.1991 -2.6652 -0.1243 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4897 1.7386 0.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8092 -3.2812 -0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6227 0.0406 0.0372 N 0 0 3 0 0 0 0 0 0 0 0 0
-4.3013 -0.0786 -1.4717 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2193 0.7425 0.1505 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7294 0.7444 0.8189 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6650 0.9913 -0.6940 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6201 -0.2925 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1500 0.9811 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1111 0.3234 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1527 2.2188 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7640 -0.7127 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3816 3.0300 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8805 3.0965 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6871 -0.2914 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3377 -0.4584 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0727 -0.0999 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 0.4023 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1482 -1.8353 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2428 -1.4997 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 0.1785 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1413 -2.3607 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6133 -2.0747 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7496 -1.1276 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3435 2.2899 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4433 1.6694 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1029 1.9557 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2108 -0.1957 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9772 -1.3183 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 0.6795 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7526 1.9878 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7553 1.2117 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0558 -0.0577 2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1641 2.5570 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2766 -1.6863 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8124 -0.8457 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7811 -0.9478 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 3.9253 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9613 2.5680 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 2.6408 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3397 4.0007 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2754 0.6179 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1258 -1.0742 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 0.8903 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2687 -3.4376 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7612 -1.5128 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 3.3750 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0767 1.8827 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6631 2.0839 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 24 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 38 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
20 23 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinolin-4-one
4.2 InChl
InChI=1S/C20H24FN3O2/c1-26-20-18-14(17(25)6-8-24(18)13-4-5-13)9-15(21)19(20)23-10-12-3-2-7-22-16(12)11-23/h6,8-9,12-13,16,22H,2-5,7,10-11H2,1H3/t12-,16+/m0/s1
4.3 InChlKey
OULQTEYVKYNDBD-BLLLJJGKSA-N
4.4 Canonical SMILES
COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C=CN2C5CC5
4.5 lsomeric SMILES
COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C=CN2C5CC5
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
