3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
-5.3692 -2.4112 -1.0362 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8870 2.4959 1.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8689 -0.0752 -0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4853 0.4260 -1.0619 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0166 0.5634 -0.1813 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4269 -0.9929 1.3515 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 1.9917 0.3920 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8808 -1.9799 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6607 -1.1770 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2363 1.2725 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1576 -0.8800 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7478 1.4860 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5484 -0.3419 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9254 0.6722 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5061 0.3784 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2116 0.0696 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2962 -1.3207 1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9288 -0.9001 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9881 -1.6139 1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9627 -0.1023 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3110 0.2519 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2034 -0.6705 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6198 -0.2545 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9867 1.0748 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7113 1.6722 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6301 -1.1236 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3013 1.5241 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9447 -0.6790 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2804 0.6438 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3833 -1.3174 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4639 -2.1251 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7417 2.0334 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9212 1.4206 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7036 -1.6727 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4606 -0.9203 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0363 1.5266 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9879 2.4618 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4732 -0.0992 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1737 1.6303 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2966 0.6872 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6642 1.1345 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1135 -1.8645 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8024 -2.3737 2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1827 1.2899 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3282 2.9466 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5688 2.5577 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 -2.6324 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9322 -2.3083 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7048 -1.3724 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3006 0.9871 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 25 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 20 2 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 45 1 0 0 0 0
8 22 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
4.2 InChl
InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
4.3 InChlKey
PIQCTGMSNWUMAF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=C(C5=C(C=CC=C5F)NC4=O)N
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
