3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-1.3070 3.2586 -0.1056 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7919 -4.4167 0.2764 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8758 2.5180 0.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 -1.6870 -0.2979 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8268 1.6834 -0.2259 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2188 -1.2363 -0.2302 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3467 0.9983 -0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3300 -0.1903 -0.1332 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5098 0.9568 0.5437 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7510 -3.1826 -0.3003 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4056 -0.6866 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9040 -3.7276 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7071 0.4960 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8764 -0.8162 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6294 -4.0668 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3515 1.8308 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4485 0.5254 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4863 -4.1043 1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3602 0.0951 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6525 2.6312 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0915 0.8929 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9711 3.8573 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8766 2.0453 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 -0.3639 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8695 0.6838 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2656 1.9406 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0845 -0.4686 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2993 0.5761 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0242 -0.4641 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2659 1.4204 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4712 -0.9989 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6572 -3.2981 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3584 -3.0342 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 -4.6341 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 -1.0385 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1919 -1.6165 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0247 -3.5928 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 -5.0016 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 2.3204 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9574 2.4626 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5356 0.5307 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2477 0.6557 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 -3.2675 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4506 -4.9639 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 1.9849 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3681 3.5872 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3492 4.3316 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7282 4.5816 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1394 -1.2920 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8544 2.8542 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 -1.4633 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7402 -1.3533 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1237 2.3541 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9840 -1.2933 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1310 -0.4022 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1357 -1.8871 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 20 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
6 19 2 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 31 1 0 0 0 0
9 30 2 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
4.2 InChl
InChI=1S/C22H25FN6O2/c1-14(30)28-7-5-21-18(12-28)22(26-29(21)17-6-8-31-13-17)25-20-4-3-15(9-19(20)23)16-10-24-27(2)11-16/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,25,26)/t17-/m0/s1
4.3 InChlKey
NKOJNOBJGYTLLZ-KRWDZBQOSA-N
4.4 Canonical SMILES
CC(=O)N1CCC2=C(C1)C(=NN2C3CCOC3)NC4=C(C=C(C=C4)C5=CN(N=C5)C)F
4.5 lsomeric SMILES
CC(=O)N1CCC2=C(C1)C(=NN2[C@H]3CCOC3)NC4=C(C=C(C=C4)C5=CN(N=C5)C)F
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
