3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 0 0 0 0 0 0999 V2000
2.4199 -2.3536 2.6804 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.1513 4.4851 -1.2795 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9607 -1.4141 0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8101 0.5786 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2785 -2.3593 2.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3083 3.5345 0.5046 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8568 -0.4495 -0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7470 4.1738 1.5445 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5917 -1.4567 0.2019 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0922 -2.0385 -3.3619 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5303 -2.9286 -2.4552 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8651 2.2513 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9367 2.0431 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5411 0.0436 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 -0.1922 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1941 1.2759 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2891 0.8000 1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8565 -0.9844 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 3.2633 2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5711 -1.6616 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8927 -1.7525 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2875 4.2268 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5010 -0.4329 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4507 0.8274 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 -1.4240 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9822 -2.8226 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6773 -0.8579 -2.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6243 -2.8676 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3839 -2.2789 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1792 -1.4454 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5076 -1.8945 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9594 -1.7007 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8311 -1.9030 1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9839 -0.9555 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 -1.9135 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5928 -0.9662 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5597 1.2727 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9163 1.6178 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1344 2.5080 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4910 2.8532 -1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6001 3.2983 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9280 1.4747 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5702 0.6212 2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3217 3.5254 2.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9240 4.2613 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4235 5.2430 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2312 3.6790 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5001 -3.7719 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2993 -0.0567 -3.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2190 -3.8424 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6694 -2.7797 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6904 -1.2868 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2794 -2.7237 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0058 -1.1405 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5687 -0.5874 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9579 -1.1002 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0910 -2.2985 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1229 -0.6003 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9774 0.6797 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0584 1.2811 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1034 -2.3036 -4.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9951 2.8571 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0765 3.4680 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 41 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 23 2 0 0 0 0
5 31 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 19 2 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 56 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 61 1 0 0 0 0
11 29 2 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 27 2 0 0 0 0
18 29 1 0 0 0 0
19 44 1 0 0 0 0
20 26 2 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
21 28 2 0 0 0 0
21 31 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
24 37 2 0 0 0 0
24 38 1 0 0 0 0
25 33 2 0 0 0 0
25 34 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 35 1 0 0 0 0
34 36 2 0 0 0 0
34 55 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
37 39 1 0 0 0 0
37 59 1 0 0 0 0
38 40 2 0 0 0 0
38 60 1 0 0 0 0
39 41 2 0 0 0 0
39 62 1 0 0 0 0
40 41 1 0 0 0 0
40 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide
4.2 InChl
InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)
4.3 InChlKey
QHADVLVFMKEIIP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C(=O)N1C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C(C=C5C(=C4)C=NN5C)C6=CNN=C6)F
4.5 lsomeric SMILES
-
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
